
 CHEMBL248700

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL248700

>  <PubChem CID>
44441634

>  <Formula>
C27H31ClN4O2

>  <Molecular Weight>
479.021000

>  <IUPAC Name>
(3R)-N-[(2S)-3-(4-chlorophenyl)-1-[4-(cyanomethyl)-4-methylpiperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CCN(CC1)C(=O)C(CC2=CC=C(C=C2)Cl)NC(=O)C3CC4=CC=CC=C4CN3)CC#N

>  <Isomeric SMILES>
CC1(CCN(CC1)C(=O)[C@H](CC2=CC=C(C=C2)Cl)NC(=O)[C@H]3CC4=CC=CC=C4CN3)CC#N

>  <InChI Std. ID>
InChI=1S/C27H31ClN4O2/c1-27(10-13-29)11-14-32(15-12-27)26(34)24(16-19-6-8-22(28)9-7-19)31-25(33)23-17-20-4-2-3-5-21(20)18-30-23/h2-9,23-24,30H,10-12,14-18H2,1H3,(H,31,33)/t23-,24+/m1/s1

>  <InChI Key>
ANKLLTJQGBUBDD-RPWUZVMVSA-N

