
 1,4-Dihydro-2,6-dimethyl-4-(4-nitrophenyl)-5-[[[3-[4-phenyl-4-(methoxycarbonyl)piperidine-1-yl]propyl]amino]carbonyl]pyridine-3-carboxylic acid 2-cyanoethyl ester

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.7902    2.1683    1.9098 C   0  0  0  0  0
    3.9906    0.8546    1.2029 C   0  0  0  0  0
    3.0018    0.0909    0.6729 C   0  0  0  0  0
    3.3875   -1.1973   -0.0675 C   0  0  0  0  0
    4.6510   -1.8127    0.5431 C   0  0  0  0  0
    5.5823   -0.9919    1.0899 C   0  0  0  0  0
    5.3089    0.3763    1.1891 N   0  0  0  0  0
    6.9369   -1.4086    1.5915 C   0  0  0  0  0
    4.7548   -3.2892    0.5507 C   0  0  0  0  0
    5.4469   -3.9385    1.3226 O   0  0  0  0  0
    3.9903   -3.8290   -0.4332 O   0  0  0  0  0
    4.0135   -5.2606   -0.5284 C   0  0  0  0  0
    5.2299   -5.6975   -1.3347 C   0  0  0  0  0
    5.2872   -7.1556   -1.4913 C   0  0  0  0  0
    5.3461   -8.2613   -1.6099 N   0  0  0  0  0
    5.4073   -9.2650   -1.7141 H   0  0  0  0  0
    3.5642   -0.9619   -1.5950 C   0  0  0  0  0
    2.4723   -1.1495   -2.4624 C   0  0  0  0  0
    2.6027   -0.9524   -3.8417 C   0  0  0  0  0
    3.8490   -0.5916   -4.3577 C   0  0  0  0  0
    4.9517   -0.3920   -3.5284 C   0  0  0  0  0
    4.7962   -0.5582   -2.1530 C   0  0  0  0  0
    4.0151   -0.4120   -5.7918 N   0  0  0  0  0
    5.0308   -0.8985   -6.3129 O   0  0  0  0  0
    3.1403    0.2211   -6.3995 O   0  0  0  0  0
    1.5486    0.3881    0.9341 C   0  0  0  0  0
    1.0508    1.5448    0.6457 N   0  0  0  0  0
   -0.3927    1.7086    0.8363 C   0  0  0  0  0
   -1.0481    1.8271   -0.5394 C   0  0  0  0  0
   -0.7175    0.6164   -1.4277 C   0  0  0  0  0
   -1.2428    0.6394   -2.8056 N   0  0  0  0  0
   -0.7185    1.7676   -3.5670 C   0  0  0  0  0
   -1.1183    1.6454   -5.0337 C   0  0  0  0  0
   -2.6536    1.5029   -5.2472 C   0  0  0  0  0
   -3.1547    0.3846   -4.2852 C   0  0  0  0  0
   -2.6922    0.5707   -2.8423 C   0  0  0  0  0
   -2.9812    1.1455   -6.7210 C   0  0  0  0  0
   -2.1448    1.5479   -7.7796 C   0  0  0  0  0
   -2.4294    1.2042   -9.1037 C   0  0  0  0  0
   -3.5678    0.4657   -9.4040 C   0  0  0  0  0
   -4.4315    0.0886   -8.3821 C   0  0  0  0  0
   -4.1475    0.4342   -7.0581 C   0  0  0  0  0
   -3.3105    2.8715   -4.9431 C   0  0  0  0  0
   -2.9076    3.9452   -5.3804 O   0  0  0  0  0
   -4.4335    2.7409   -4.1794 O   0  0  0  0  0
   -5.1232    3.9576   -3.8949 C   0  0  0  0  0
    1.0570   -0.6496    1.4156 O   0  0  0  0  0
    3.8444    2.0243    2.9932 H   0  0  0  0  0
    2.8518    2.6708    1.6776 H   0  0  0  0  0
    4.5821    2.8690    1.6195 H   0  0  0  0  0
    2.5888   -1.9410    0.0432 H   0  0  0  0  0
    5.9409    0.9021    1.7847 H   0  0  0  0  0
    7.7025   -0.7532    1.1589 H   0  0  0  0  0
    6.9839   -1.3165    2.6805 H   0  0  0  0  0
    7.2210   -2.4238    1.3110 H   0  0  0  0  0
    3.0902   -5.5621   -1.0374 H   0  0  0  0  0
    3.9845   -5.7226    0.4669 H   0  0  0  0  0
    6.1483   -5.3419   -0.8549 H   0  0  0  0  0
    5.2034   -5.2137   -2.3182 H   0  0  0  0  0
    1.5044   -1.4382   -2.0535 H   0  0  0  0  0
    1.7388   -1.0837   -4.4880 H   0  0  0  0  0
    5.9181   -0.0986   -3.9295 H   0  0  0  0  0
    5.6552   -0.3662   -1.5165 H   0  0  0  0  0
   -0.5678    2.6321    1.4002 H   0  0  0  0  0
   -0.8767    0.9099    1.4108 H   0  0  0  0  0
   -0.6910    2.7507   -1.0077 H   0  0  0  0  0
   -2.1309    1.9257   -0.4062 H   0  0  0  0  0
   -1.0579   -0.3035   -0.9352 H   0  0  0  0  0
    0.3670    0.5185   -1.5182 H   0  0  0  0  0
    0.3781    1.7752   -3.5173 H   0  0  0  0  0
   -1.0676    2.7281   -3.1718 H   0  0  0  0  0
   -0.7213    2.5290   -5.5491 H   0  0  0  0  0
   -0.6026    0.7744   -5.4632 H   0  0  0  0  0
   -4.2487    0.3170   -4.2689 H   0  0  0  0  0
   -2.7953   -0.5911   -4.6436 H   0  0  0  0  0
   -3.1515    1.4601   -2.3983 H   0  0  0  0  0
   -3.0425   -0.2926   -2.2629 H   0  0  0  0  0
   -1.2493    2.1379   -7.5987 H   0  0  0  0  0
   -1.7541    1.5150   -9.8963 H   0  0  0  0  0
   -3.7834    0.1905  -10.4317 H   0  0  0  0  0
   -5.3290   -0.4797   -8.6096 H   0  0  0  0  0
   -4.8592    0.1264   -6.2972 H   0  0  0  0  0
   -4.4385    4.7540   -3.5872 H   0  0  0  0  0
   -5.8155    3.7663   -3.0697 H   0  0  0  0  0
   -5.7026    4.2590   -4.7719 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 51  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 52  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  8 55  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 12 57  1  0  0  0
 13 14  1  0  0  0
 13 58  1  0  0  0
 13 59  1  0  0  0
 14 15  3  0  0  0
 15 16  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 62  1  0  0  0
 22 63  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 47  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 28 65  1  0  0  0
 29 30  1  0  0  0
 29 66  1  0  0  0
 29 67  1  0  0  0
 30 31  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 70  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 35  1  0  0  0
 34 43  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
 36 76  1  0  0  0
 36 77  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 78  1  0  0  0
 39 40  2  0  0  0
 39 79  1  0  0  0
 40 41  1  0  0  0
 40 80  1  0  0  0
 41 42  2  0  0  0
 41 81  1  0  0  0
 42 82  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 46 83  1  0  0  0
 46 84  1  0  0  0
 46 85  1  0  0  0
M  CHG  4  15   1  23   1  25  -1  47  -1
M  END

>  <Chemical Name>
1,4-Dihydro-2,6-dimethyl-4-(4-nitrophenyl)-5-[[[3-[4-phenyl-4-(methoxycarbonyl)piperidine-1-yl]propyl]amino]carbonyl]pyridine-3-carboxylic acid 2-cyanoethyl ester

>  <PubChem CID>
136901434

>  <Formula>
C34H39N5O7

>  <Molecular Weight>
629.714000

>  <IUPAC Name>
5-[2-(azaniumylidynemethyl)ethoxycarbonyl]-N-[3-(4-methoxycarbonyl-4-phenylpiperidin-1-yl)propyl]-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboximidate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OCCC#[NH+])C2=CC=C(C=C2)[N+](=O)[O-])C(=NCCCN3CCC(CC3)(C4=CC=CC=C4)C(=O)OC)[O-]

>  <Isomeric SMILES>
CC1=C(C(C(=C(N1)C)C(=O)OCCC#[NH+])C2=CC=C(C=C2)[N+](=O)[O-])C(=NCCCN3CCC(CC3)(C4=CC=CC=C4)C(=O)OC)[O-]

>  <InChI Std. ID>
InChI=1S/C34H39N5O7/c1-23-28(30(25-11-13-27(14-12-25)39(43)44)29(24(2)37-23)32(41)46-22-7-17-35)31(40)36-18-8-19-38-20-15-34(16-21-38,33(42)45-3)26-9-5-4-6-10-26/h4-6,9-14,30,37H,7-8,15-16,18-22H2,1-3H3,(H,36,40)

>  <InChI Key>
BIKZTBMUBLPFDS-UHFFFAOYSA-N

