
 4-(3,4-Dihydro-1H-isoquinolin-2-yl)-8-methoxy-5H-pyrimido[5,4-b]indole

 43 47  0  0  0  0  0  0  0  0999 V2000
    0.3896    0.3164   -0.0958 C   0  0  0  0  0
    1.7795    0.0471    0.0380 O   0  0  0  0  0
    2.6170    1.1303    0.0769 C   0  0  0  0  0
    2.2211    2.4710    0.0141 C   0  0  0  0  0
    3.2002    3.4883    0.0671 C   0  0  0  0  0
    4.5435    3.1263    0.1766 C   0  0  0  0  0
    4.9630    1.7951    0.2378 C   0  0  0  0  0
    3.9718    0.8087    0.1882 C   0  0  0  0  0
    5.2746    4.2917    0.1926 N   0  0  0  0  0
    4.4501    5.3870    0.1263 C   0  0  0  0  0
    3.1534    4.9123    0.0199 C   0  0  0  0  0
    2.0864    5.7315   -0.1101 N   0  0  0  0  0
    2.4287    7.0258   -0.1610 C   0  0  0  0  0
    3.6602    7.5667   -0.0800 N   0  0  0  0  0
    4.7232    6.7531    0.1077 C   0  0  0  0  0
    6.0221    7.2481    0.2013 N   0  0  0  0  0
    6.2464    8.5602   -0.4146 C   0  0  0  0  0
    5.9159    9.7134    0.5311 C   0  0  0  0  0
    6.6495    9.5555    1.8361 C   0  0  0  0  0
    6.9521   10.6813    2.6149 C   0  0  0  0  0
    7.6156   10.5386    3.8323 C   0  0  0  0  0
    7.9694    9.2713    4.2865 C   0  0  0  0  0
    7.6578    8.1450    3.5241 C   0  0  0  0  0
    6.9923    8.2715    2.2928 C   0  0  0  0  0
    6.6748    7.0176    1.4993 C   0  0  0  0  0
   -0.1356   -0.6434   -0.1169 H   0  0  0  0  0
    0.1763    0.8330   -1.0374 H   0  0  0  0  0
    0.0127    0.8829    0.7619 H   0  0  0  0  0
    1.1830    2.7689   -0.0754 H   0  0  0  0  0
    6.0109    1.5260    0.3184 H   0  0  0  0  0
    4.2653   -0.2384    0.2343 H   0  0  0  0  0
    6.2821    4.3463    0.2233 H   0  0  0  0  0
    1.6113    7.7295   -0.2843 H   0  0  0  0  0
    5.6890    8.6634   -1.3546 H   0  0  0  0  0
    7.3071    8.6176   -0.6953 H   0  0  0  0  0
    4.8420    9.7642    0.7398 H   0  0  0  0  0
    6.2054   10.6545    0.0489 H   0  0  0  0  0
    6.6734   11.6756    2.2736 H   0  0  0  0  0
    7.8525   11.4163    4.4278 H   0  0  0  0  0
    8.4837    9.1596    5.2374 H   0  0  0  0  0
    7.9351    7.1620    3.8986 H   0  0  0  0  0
    7.6219    6.5022    1.2973 H   0  0  0  0  0
    6.0798    6.3582    2.1451 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
4-(3,4-Dihydro-1H-isoquinolin-2-yl)-8-methoxy-5H-pyrimido[5,4-b]indole

>  <PubChem CID>
931001

>  <Formula>
C20H18N4O

>  <Molecular Weight>
330.391000

>  <IUPAC Name>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-8-methoxy-5H-pyrimido[5,4-b]indole

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC2=C(C=C1)NC3=C2N=CN=C3N4CCC5=CC=CC=C5C4

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)NC3=C2N=CN=C3N4CCC5=CC=CC=C5C4

>  <InChI Std. ID>
InChI=1S/C20H18N4O/c1-25-15-6-7-17-16(10-15)18-19(23-17)20(22-12-21-18)24-9-8-13-4-2-3-5-14(13)11-24/h2-7,10,12,23H,8-9,11H2,1H3

>  <InChI Key>
AAOZUMUCPQPFAA-UHFFFAOYSA-N

