
 CHEMBL398681

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL398681

>  <PubChem CID>
44441899

>  <Formula>
C26H32N4O4

>  <Molecular Weight>
464.566000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CC(CC2C1CC3=C(C2)C(=CC=C3)OC)C(=O)N4CCN(CC4)C5=CC=CC=C5[N+](=O)[O-]

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

>  <InChI Std. ID>
InChI=1S/C26H32N4O4/c1-27-17-20(14-19-15-21-18(16-24(19)27)6-5-9-25(21)34-2)26(31)29-12-10-28(11-13-29)22-7-3-4-8-23(22)30(32)33/h3-9,19-20,24H,10-17H2,1-2H3/t19-,20-,24-/m1/s1

>  <InChI Key>
CFMKYZVCHNZHHU-YOSAUDMPSA-N

