2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C38H47ClN4O4 — CID 123303826

IUPAC2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)CN(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1-c1cccc(Cl)c1)C(=O)C2
InChIInChI=1S/C38H47ClN4O4/c1-25(2)47-36-19-29-23-43(37(44)20-28(29)18-35(36)46-5)34-14-13-32(21-33(34)27-7-6-8-30(39)17-27)41(4)22-26-9-11-31(12-10-26)42-16-15-40(3)38(45)24-42/h6-8,13-14,17-19,21,25-26,31H,9-12,15-16,20,22-24H2,1-5H3
InChIKeyMIHNCEMUSSGJEX-UHFFFAOYSA-N
MW659.27 g/mol
LogP6.66
Rot. Bonds9

About 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 123303826) has the molecular formula C38H47ClN4O4 and a molecular weight of 659.27 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID123303826
Molecular FormulaC38H47ClN4O4
Molecular Weight659.27 g/mol
Exact Mass658.33
IUPAC Name2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)CN(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1-c1cccc(Cl)c1)C(=O)C2
InChIInChI=1S/C38H47ClN4O4/c1-25(2)47-36-19-29-23-43(37(44)20-28(29)18-35(36)46-5)34-14-13-32(21-33(34)27-7-6-8-30(39)17-27)41(4)22-26-9-11-31(12-10-26)42-16-15-40(3)38(45)24-42/h6-8,13-14,17-19,21,25-26,31H,9-12,15-16,20,22-24H2,1-5H3
InChIKeyMIHNCEMUSSGJEX-UHFFFAOYSA-N
XLogP6.66
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.27
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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
CID 118609718
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 67390040
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437818
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen
CID 159852837
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;ethanesulfonic acid
CID 158873235
2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 140568115
1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]ethylamino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 140681943
3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131986989
bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one
CID 158407615
7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 67390066
3-[2-[2-[2-[2-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 131999606
tert-butyl 4-[[4-[(1R)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]piperidine-1-carboxylate
CID 167523933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 123303826) is 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)CN(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1-c1cccc(Cl)c1)C(=O)C2.
What is the InChIKey of 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is MIHNCEMUSSGJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClN4O4/c1-25(2)47-36-19-29-23-43(37(44)20-28(29)18-35(36)46-5)34-14-13-32(21-33(34)27-7-6-8-30(39)17-27)41(4)22-26-9-11-31(12-10-26)42-16-15-40(3)38(45)24-42/h6-8,13-14,17-19,21,25-26,31H,9-12,15-16,20,22-24H2,1-5H3.
What are the key properties of 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 659.27 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 123303826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).