
 ethyl 4-(7-{[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-1-carboxylate

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.5082   10.0727    3.4872 C   0  0  0  0  0
    2.8425    9.7075    4.1093 C   0  0  0  0  0
    3.6962    9.1912    3.0807 O   0  0  0  0  0
    3.5698    7.8636    2.8025 C   0  0  0  0  0
    2.9114    7.0866    3.4831 O   0  0  0  0  0
    4.2596    7.5047    1.6471 N   0  0  0  0  0
    4.4861    6.0797    1.4260 C   0  0  0  0  0
    4.8616    5.7459   -0.0129 C   0  0  0  0  0
    6.0222    6.6137   -0.5255 C   0  0  0  0  0
    5.5731    8.0799   -0.3937 C   0  0  0  0  0
    5.1854    8.4458    1.0359 C   0  0  0  0  0
    7.3203    6.3248    0.1191 N   0  0  0  0  0
    8.3351    7.3517    0.2837 C   0  0  0  0  0
    9.5151    6.5963    0.7689 C   0  0  0  0  0
   10.7106    7.1175    1.2479 C   0  0  0  0  0
   11.6626    6.2275    1.7306 C   0  0  0  0  0
   11.4117    4.8468    1.7336 C   0  0  0  0  0
   10.2153    4.3180    1.2065 C   0  0  0  0  0
    9.2725    5.2182    0.7327 C   0  0  0  0  0
    7.9127    5.0518    0.1644 C   0  0  0  0  0
    7.4475    4.0107   -0.2589 O   0  0  0  0  0
    9.9267    2.8809    1.4170 C   0  0  0  0  0
    8.8305    2.5937    1.8931 O   0  0  0  0  0
   10.9448    1.9255    1.2439 N   0  0  0  0  0
   11.9757    2.0281    0.1956 C   0  0  0  0  0
   13.1897    1.1116    0.4574 C   0  0  0  0  0
   12.7892   -0.2933    0.6958 N   0  0  0  0  0
   11.7672   -0.4163    1.7587 C   0  0  0  0  0
   10.5760    0.5507    1.5990 C   0  0  0  0  0
   12.6981   -1.0928   -0.4551 C   0  0  0  0  0
   11.4584   -1.4885   -0.9821 C   0  0  0  0  0
   11.3553   -2.2362   -2.1533 C   0  0  0  0  0
   12.5006   -2.6113   -2.8371 C   0  0  0  0  0
   13.7658   -2.2700   -2.3427 C   0  0  0  0  0
   13.8718   -1.5417   -1.1267 C   0  0  0  0  0
   15.2302   -1.2903   -0.5098 C   0  0  0  0  0
   14.9711   -2.7333   -3.1174 C   0  0  0  0  0
    0.8476   10.5463    4.2170 H   0  0  0  0  0
    1.0113    9.1833    3.0858 H   0  0  0  0  0
    1.6573   10.7561    2.6438 H   0  0  0  0  0
    2.7288    9.0028    4.9407 H   0  0  0  0  0
    3.3237   10.6064    4.5093 H   0  0  0  0  0
    3.5782    5.5277    1.6973 H   0  0  0  0  0
    5.2757    5.7598    2.1154 H   0  0  0  0  0
    5.0795    4.6777   -0.0982 H   0  0  0  0  0
    3.9854    5.9286   -0.6512 H   0  0  0  0  0
    6.1705    6.3937   -1.5904 H   0  0  0  0  0
    6.3392    8.7725   -0.7584 H   0  0  0  0  0
    4.6960    8.2350   -1.0373 H   0  0  0  0  0
    6.0583    8.5014    1.6928 H   0  0  0  0  0
    4.7401    9.4475    1.0243 H   0  0  0  0  0
    8.0148    8.0875    1.0229 H   0  0  0  0  0
    8.5400    7.8205   -0.6843 H   0  0  0  0  0
   10.8811    8.1873    1.2792 H   0  0  0  0  0
   12.5933    6.6080    2.1498 H   0  0  0  0  0
   12.1423    4.1869    2.1958 H   0  0  0  0  0
   12.3246    3.0574    0.0905 H   0  0  0  0  0
   11.4963    1.7593   -0.7525 H   0  0  0  0  0
   13.8988    1.2098   -0.3706 H   0  0  0  0  0
   13.7128    1.4621    1.3573 H   0  0  0  0  0
   11.4150   -1.4503    1.8590 H   0  0  0  0  0
   12.2678   -0.1796    2.7071 H   0  0  0  0  0
    9.8809    0.2061    0.8282 H   0  0  0  0  0
   10.0115    0.5619    2.5392 H   0  0  0  0  0
   10.5282   -1.2157   -0.5021 H   0  0  0  0  0
   10.3758   -2.5163   -2.5309 H   0  0  0  0  0
   12.3998   -3.1865   -3.7546 H   0  0  0  0  0
   15.2213   -1.5660    0.5503 H   0  0  0  0  0
   15.5223   -0.2429   -0.6150 H   0  0  0  0  0
   16.0197   -1.8930   -0.9675 H   0  0  0  0  0
   15.6493   -1.8959   -3.3095 H   0  0  0  0  0
   14.6871   -3.1419   -4.0939 H   0  0  0  0  0
   15.4962   -3.5214   -2.5692 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 36 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
M  END

>  <Chemical Name>
ethyl 4-(7-{[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonyl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)piperidine-1-carboxylate

>  <PubChem CID>
16193648

>  <Formula>
C29H36N4O4

>  <Molecular Weight>
504.631000

>  <IUPAC Name>
ethyl 4-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CC3=CC=CC(=C3C2=O)C(=O)N4CCN(CC4)C5=CC=CC(=C5C)C

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2CC3=CC=CC(=C3C2=O)C(=O)N4CCN(CC4)C5=CC=CC(=C5C)C

>  <InChI Std. ID>
InChI=1S/C29H36N4O4/c1-4-37-29(36)32-13-11-23(12-14-32)33-19-22-8-6-9-24(26(22)28(33)35)27(34)31-17-15-30(16-18-31)25-10-5-7-20(2)21(25)3/h5-10,23H,4,11-19H2,1-3H3

>  <InChI Key>
AAOWFSBCPBJCRX-UHFFFAOYSA-N

