AG003AVE

1313363-54-0 | (S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-[methyl[4-(4-methyl-3-oxopiperazin-1-yl)-trans-cyclohexylmethyl]amino]phenyl)-1,4-dihydro-2H-isoquinolin-3-one

AG003AVE

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CAS Number	1313363-54-0
Catalog Number	AG003AVE
Chemical Name	(S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-[methyl[4-(4-methyl-3-oxopiperazin-1-yl)-trans-cyclohexylmethyl]amino]phenyl)-1,4-dihydro-2H-isoquinolin-3-one
IUPAC Name	(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
InChI	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
InChI Key	CLRSLRWKONPSRQ-CPOWQTMSSA-N
MDL Number	MFCD28144684
Molecular Formula	C38H47ClN4O4
Molecular Weight	659.2572
SMILES	ClC1=CC=C(C=C1)[C@@H]1N(C(CC2=CC(=C(C=C12)OC(C)C)OC)=O)C1=CC=C(C=C1)N(C[C@@H]1CC[C@H](CC1)N1CC(N(CC1)C)=O)C
UNII	4UF6MSL0ZH
Synonyms	CGM097, NVP-CGM097, NVP-CGM097, 1313363-54-0, CGM-097, CGM097, CGM 097, NVP CGM097, (1S)-1-(4-chlorophenyl)-1,4-dihydro-6-methoxy-7-(1-methylethoxy)-2-[4-[methyl[[trans-4-(4-methyl-3-oxo-1-piperazinyl)cyclohexyl]methyl]amino]phenyl]-3(2H)-isoquinolinone, (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, UNII-4UF6MSL0ZH, 4UF6MSL0ZH, C38H47ClN4O4, NVP-CGM-097, SCHEMBL2391192, SCHEMBL2391196, CHEMBL3601398, SCHEMBL18458199, KS-00000TSY, BDBM162123, BCP18308, EX-A1059, MFCD28144684, s7875, NVP-CGM097 (CGM-097), AKOS030526402, ZINC253387855, CS-3138, NCGC00390552-01, HY-15954, W5747, J3.509.326E, A16326, US9051279, 106, (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(methyl{[trans-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl}amino)phenyl]-7-(propan-2-yloxy)-1,4-dihydroisoquinolin-3(2H)-one, (S)-1-(4-Chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-[methyl[4-(4-methyl-3-oxopiperazin-1-yl)-trans-cyclohexylmethyl]amino]phenyl)-1,4-dihydro-2H-isoquinolin-3-one, 4T4, 3(2H)-Isoquinolinone,

Complexity	1040
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	658.329g/mol
Formal Charge	0
Heavy Atom Count	47
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	659.268g/mol
Monoisotopic Mass	658.329g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	65.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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