
 CHEMBL440962

 69 74  0  0  0  0  0  0  0  0999 V2000
    1.0175   -1.3189    1.5418 C   0  0  0  0  0
    2.3660   -1.0091    1.0942 N   0  0  0  0  0
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    6.7239    5.0330   -2.6890 H   0  0  0  0  0
    7.1695    3.3454   -2.5999 H   0  0  0  0  0
    4.6333    4.5572   -1.3551 H   0  0  0  0  0
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    6.9850   10.5268    3.4393 H   0  0  0  0  0
    5.8646    9.9861    1.3050 H   0  0  0  0  0
    5.5018    8.3198   -0.5990 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL440962

>  <PubChem CID>
44441880

>  <Formula>
C29H34N4O2

>  <Molecular Weight>
470.617000

>  <IUPAC Name>
[(3R,4aR,10aR)-6-methoxy-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-3-yl]-(4-isoquinolin-3-ylpiperazin-1-yl)methanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C=N5

>  <Isomeric SMILES>
CN1C[C@@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C=N5

>  <InChI Std. ID>
InChI=1S/C29H34N4O2/c1-31-19-24(14-23-15-25-21(16-26(23)31)8-5-9-27(25)35-2)29(34)33-12-10-32(11-13-33)28-17-20-6-3-4-7-22(20)18-30-28/h3-9,17-18,23-24,26H,10-16,19H2,1-2H3/t23-,24-,26-/m1/s1

>  <InChI Key>
BTROGWFQFNBJSW-DGWZTRNLSA-N

