
 CHEMBL333283

 76 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL333283

>  <PubChem CID>
44349019

>  <Formula>
C32H34ClN7O2

>  <Molecular Weight>
584.121000

>  <IUPAC Name>
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-(1,2,4-triazol-4-ylmethyl)phenyl]piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1C2=CC=CC=C2CN3C=NN=C3)C(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C5CC6=CC=CC=C6CN5

>  <Isomeric SMILES>
C1CN(CCN1C2=CC=CC=C2CN3C=NN=C3)C(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@H]5CC6=CC=CC=C6CN5

>  <InChI Std. ID>
InChI=1S/C32H34ClN7O2/c33-27-11-9-23(10-12-27)17-29(37-31(41)28-18-24-5-1-2-6-25(24)19-34-28)32(42)40-15-13-39(14-16-40)30-8-4-3-7-26(30)20-38-21-35-36-22-38/h1-12,21-22,28-29,34H,13-20H2,(H,37,41)/t28-,29-/m1/s1

>  <InChI Key>
SQUPSEKHAYZJTP-FQLXRVMXSA-N

