(1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide

C142H175Cl4N13O16S — CID 158316669

About (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide

(1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide (PubChem CID 158316669) has the molecular formula C142H175Cl4N13O16S and a molecular weight of 2493.92 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
• PubChem CID: 158316669
• Molecular Formula: C142H175Cl4N13O16S
• Molecular Weight: 2493.92 g/mol
• Exact Mass: 2490.18
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
• SMILES: CCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.CCS(=O)(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cn1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCC(=O)C4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C37H44ClN3O4.C36H44ClN3O4.C35H44ClN3O5S.C34H43ClN4O3/c1-24(2)45-35-21-33-27(19-34(35)44-4)20-36(43)41(37(33)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)39(3)22-25-5-11-30(12-6-25)40-18-17-32(42)23-40;1-6-34(41)38-28-13-7-24(8-14-28)22-39(4)29-15-17-30(18-16-29)40-35(42)20-26-19-32(43-5)33(44-23(2)3)21-31(26)36(40)25-9-11-27(37)12-10-25;1-6-45(41,42)37-28-13-7-24(8-14-28)22-38(4)29-15-17-30(18-16-29)39-34(40)20-26-19-32(43-5)33(44-23(2)3)21-31(26)35(39)25-9-11-27(36)12-10-25;1-22(2)42-31-19-29-25(17-30(31)41-6)18-33(40)39(34(29)24-9-11-26(35)12-10-24)32-16-15-28(20-36-32)38(5)21-23-7-13-27(14-8-23)37(3)4/h7-10,13-16,19,21,24-25,30,37H,5-6,11-12,17-18,20,22-23H2,1-4H3;9-12,15-19,21,23-24,28,36H,6-8,13-14,20,22H2,1-5H3,(H,38,41);9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3;9-12,15-17,19-20,22-23,27,34H,7-8,13-14,18,21H2,1-6H3/t25?,30?,37-;24?,28?,36-;24?,28?,35-;23?,27?,34-/m0000/s1
• InChIKey: GOIMIRHKJWSYMX-PNDCHXAYSA-N
• XLogP: 27.93
• TPSA: 279.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2493.92
LogP ≤ 5	27.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide (CID 158316669) is (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide.

What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide is CCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.CCS(=O)(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N(C)C)CC3)cn1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCC(=O)C4)CC3)cc1)C(=O)C2.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?

The InChIKey is GOIMIRHKJWSYMX-PNDCHXAYSA-N. The full InChI is InChI=1S/C37H44ClN3O4.C36H44ClN3O4.C35H44ClN3O5S.C34H43ClN4O3/c1-24(2)45-35-21-33-27(19-34(35)44-4)20-36(43)41(37(33)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)39(3)22-25-5-11-30(12-6-25)40-18-17-32(42)23-40;1-6-34(41)38-28-13-7-24(8-14-28)22-39(4)29-15-17-30(18-16-29)40-35(42)20-26-19-32(43-5)33(44-23(2)3)21-31(26)36(40)25-9-11-27(37)12-10-25;1-6-45(41,42)37-28-13-7-24(8-14-28)22-38(4)29-15-17-30(18-16-29)39-34(40)20-26-19-32(43-5)33(44-23(2)3)21-31(26)35(39)25-9-11-27(36)12-10-25;1-22(2)42-31-19-29-25(17-30(31)41-6)18-33(40)39(34(29)24-9-11-26(35)12-10-24)32-16-15-28(20-36-32)38(5)21-23-7-13-27(14-8-23)37(3)4/h7-10,13-16,19,21,24-25,30,37H,5-6,11-12,17-18,20,22-23H2,1-4H3;9-12,15-19,21,23-24,28,36H,6-8,13-14,20,22H2,1-5H3,(H,38,41);9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3;9-12,15-17,19-20,22-23,27,34H,7-8,13-14,18,21H2,1-6H3/t25?,30?,37-;24?,28?,36-;24?,28?,35-;23?,27?,34-/m0000/s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide?

(1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide has a molecular weight of 2493.92 g/mol, XLogP of 27.93, 39 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[5-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopyrrolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]ethanesulfonamide;N-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide is sourced from PubChem (CID 158316669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).