4T4

(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one

Created: 2015-05-21
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count94
Chiral Atom Count1
Bond Count99
Aromatic Bond Count18
2D diagram of 4T4
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Chemical Component Summary

Name(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
SynonymsNVP-CGM097
Systematic Name (OpenEye OEToolkits)(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxidanylidene-piperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
FormulaC38 H47 Cl N4 O4
Molecular Weight659.257
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CN6CCN(C5CCC(CN(c1ccc(cc1)N3C(c2ccc(Cl)cc2)c4c(CC3=O)cc(c(c4)OC(C)C)OC)C)CC5)CC6=O
SMILESCACTVS3.385COc1cc2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[CH]5CC[CH](CC5)N6CCN(C)C(=O)C6
SMILESOpenEye OEToolkits1.7.6CC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C
Canonical SMILESCACTVS3.385 COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[C@@H]5CC[C@H](CC5)N6CCN(C)C(=O)C6
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)Oc1cc2c(cc1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C
InChIInChI1.03 InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
InChIKeyInChI1.03 CLRSLRWKONPSRQ-IIPSPAQQSA-N