
 CHEMBL2113144

 77 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2113144

>  <PubChem CID>
71461657

>  <Formula>
C33H37ClN4O2

>  <Molecular Weight>
557.135000

>  <IUPAC Name>
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC2=C(C1)C=CC=C2N3CCN(CC3)C(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C5CC6=CC=CC=C6CN5

>  <Isomeric SMILES>
C1CCC2=C(C1)C=CC=C2N3CCN(CC3)C(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@H]5CC6=CC=CC=C6CN5

>  <InChI Std. ID>
InChI=1S/C33H37ClN4O2/c34-27-14-12-23(13-15-27)20-30(36-32(39)29-21-25-7-1-2-8-26(25)22-35-29)33(40)38-18-16-37(17-19-38)31-11-5-9-24-6-3-4-10-28(24)31/h1-2,5,7-9,11-15,29-30,35H,3-4,6,10,16-22H2,(H,36,39)/t29-,30-/m1/s1

>  <InChI Key>
AGARXGRVNIJDFP-LOYHVIPDSA-N

