(1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide

C168H196Cl5N13O22S2 — CID 158420999

IUPAC(1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCN(C(C)=O)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C3CCC(N(C)C)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1OC)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCS(=O)(=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C36H46ClN3O4.C35H42ClN3O4.C34H38ClN3O4.C32H35ClN2O5S.C31H35ClN2O5S/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4;1-22(2)43-32-21-30-25(19-31(32)42-6)20-33(40)39(34(30)23-7-11-26(36)12-8-23)29-17-15-28(16-18-29)38(5)35(41)24-9-13-27(14-10-24)37(3)4;1-22(2)42-31-21-29-25(19-30(31)41-4)20-32(40)38(33(29)24-5-9-27(35)10-6-24)28-11-7-26(8-12-28)34(13-14-34)37-17-15-36(16-18-37)23(3)39;1-21(2)40-29-20-27-23(18-28(29)39-3)19-30(36)35(31(27)22-4-8-25(33)9-5-22)26-10-6-24(7-11-26)32(12-13-32)34-14-16-41(37,38)17-15-34;1-20(2)39-29-19-27-24(17-28(29)38-4)18-30(35)34(31(27)23-5-9-25(32)10-6-23)26-11-7-22(8-12-26)21(3)33-13-15-40(36,37)16-14-33/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3;7-8,11-12,15-19,21-22,24,27,34H,9-10,13-14,20H2,1-6H3;5-12,19,21-22,33H,13-18,20H2,1-4H3;4-11,18,20-21,31H,12-17,19H2,1-3H3;5-12,17,19-21,31H,13-16,18H2,1-4H3/t24?,28?,36-;24?,27?,34-;33-;31-;21-,31+/m00001/s1
InChIKeyHAMIUGXUAJECNY-YGKKCNALSA-N
MW2990.88 g/mol
LogP31.39
Rot. Bonds39

About (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide

(1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide (PubChem CID 158420999) has the molecular formula C168H196Cl5N13O22S2 and a molecular weight of 2990.88 g/mol. Its IUPAC name is (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide
PubChem CID158420999
Molecular FormulaC168H196Cl5N13O22S2
Molecular Weight2990.88 g/mol
Exact Mass2986.25
IUPAC Name(1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCN(C(C)=O)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C3CCC(N(C)C)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1OC)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCS(=O)(=O)CC3)cc1)C(=O)C2
InChIInChI=1S/C36H46ClN3O4.C35H42ClN3O4.C34H38ClN3O4.C32H35ClN2O5S.C31H35ClN2O5S/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4;1-22(2)43-32-21-30-25(19-31(32)42-6)20-33(40)39(34(30)23-7-11-26(36)12-8-23)29-17-15-28(16-18-29)38(5)35(41)24-9-13-27(14-10-24)37(3)4;1-22(2)42-31-21-29-25(19-30(31)41-4)20-32(40)38(33(29)24-5-9-27(35)10-6-24)28-11-7-26(8-12-28)34(13-14-34)37-17-15-36(16-18-37)23(3)39;1-21(2)40-29-20-27-23(18-28(29)39-3)19-30(36)35(31(27)22-4-8-25(33)9-5-22)26-10-6-24(7-11-26)32(12-13-32)34-14-16-41(37,38)17-15-34;1-20(2)39-29-19-27-24(17-28(29)38-4)18-30(35)34(31(27)23-5-9-25(32)10-6-23)26-11-7-22(8-12-26)21(3)33-13-15-40(36,37)16-14-33/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3;7-8,11-12,15-19,21-22,24,27,34H,9-10,13-14,20H2,1-6H3;5-12,19,21-22,33H,13-18,20H2,1-4H3;4-11,18,20-21,31H,12-17,19H2,1-3H3;5-12,17,19-21,31H,13-16,18H2,1-4H3/t24?,28?,36-;24?,27?,34-;33-;31-;21-,31+/m00001/s1
InChIKeyHAMIUGXUAJECNY-YGKKCNALSA-N
XLogP31.39
TPSA331.42 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002990.88
LogP ≤ 531.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide (CID 158420999) is (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCN(C(C)=O)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C3(N4CCS(=O)(=O)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C3CCC(N(C)C)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cc1OC)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCS(=O)(=O)CC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide?
The InChIKey is HAMIUGXUAJECNY-YGKKCNALSA-N. The full InChI is InChI=1S/C36H46ClN3O4.C35H42ClN3O4.C34H38ClN3O4.C32H35ClN2O5S.C31H35ClN2O5S/c1-23(2)44-34-21-30-26(18-33(34)43-7)19-35(41)40(36(30)25-10-12-27(37)13-11-25)31-17-16-29(20-32(31)42-6)39(5)22-24-8-14-28(15-9-24)38(3)4;1-22(2)43-32-21-30-25(19-31(32)42-6)20-33(40)39(34(30)23-7-11-26(36)12-8-23)29-17-15-28(16-18-29)38(5)35(41)24-9-13-27(14-10-24)37(3)4;1-22(2)42-31-21-29-25(19-30(31)41-4)20-32(40)38(33(29)24-5-9-27(35)10-6-24)28-11-7-26(8-12-28)34(13-14-34)37-17-15-36(16-18-37)23(3)39;1-21(2)40-29-20-27-23(18-28(29)39-3)19-30(36)35(31(27)22-4-8-25(33)9-5-22)26-10-6-24(7-11-26)32(12-13-32)34-14-16-41(37,38)17-15-34;1-20(2)39-29-19-27-24(17-28(29)38-4)18-30(35)34(31(27)23-5-9-25(32)10-6-23)26-11-7-22(8-12-26)21(3)33-13-15-40(36,37)16-14-33/h10-13,16-18,20-21,23-24,28,36H,8-9,14-15,19,22H2,1-7H3;7-8,11-12,15-19,21-22,24,27,34H,9-10,13-14,20H2,1-6H3;5-12,19,21-22,33H,13-18,20H2,1-4H3;4-11,18,20-21,31H,12-17,19H2,1-3H3;5-12,17,19-21,31H,13-16,18H2,1-4H3/t24?,28?,36-;24?,27?,34-;33-;31-;21-,31+/m00001/s1.
What are the key properties of (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide?
(1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide has a molecular weight of 2990.88 g/mol, XLogP of 31.39, 39 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[1-(4-acetylpiperazin-1-yl)cyclopropyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-(1,1-dioxo-1,4-thiazinan-4-yl)cyclopropyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-4-(dimethylamino)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 158420999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).