
 CHEMBL47775

 79 83  0  0  0  0  0  0  0  0999 V2000
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    3.7757    9.3205   -5.3951 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL47775

>  <PubChem CID>
9872857

>  <Formula>
C32H42N4O

>  <Molecular Weight>
498.715000

>  <IUPAC Name>
N-[(1S)-1-cyclohexylethyl]-2-phenyl-3-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline-4-carboxamide

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1CCN(CC1)CC2=C(C3=CC=CC=C3N=C2C4=CC=CC=C4)C(=O)NC(C)C5CCCCC5

>  <Isomeric SMILES>
C[C@@H](C1CCCCC1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)CN5CCN(CC5)C(C)C

>  <InChI Std. ID>
InChI=1S/C32H42N4O/c1-23(2)36-20-18-35(19-21-36)22-28-30(32(37)33-24(3)25-12-6-4-7-13-25)27-16-10-11-17-29(27)34-31(28)26-14-8-5-9-15-26/h5,8-11,14-17,23-25H,4,6-7,12-13,18-22H2,1-3H3,(H,33,37)/t24-/m0/s1

>  <InChI Key>
AXFMOMFMMVHXGZ-DEOSSOPVSA-N

