(1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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

C155H179Cl5N14O16 — CID 157345723

About (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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

(1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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 (PubChem CID 157345723) has the molecular formula C155H179Cl5N14O16 and a molecular weight of 2671.48 g/mol. Its IUPAC name is (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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.

Molecular Properties

• Compound Name: (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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
• PubChem CID: 157345723
• Molecular Formula: C155H179Cl5N14O16
• Molecular Weight: 2671.48 g/mol
• Exact Mass: 2667.21
• IUPAC Name: (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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
• SMILES: CCC(CC)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1.CCCOc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(NCC3CCC(N)CC3)cn1)C(=O)C2.COc1cc2c(cc1OCC1CCCC1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
• InChI: InChI=1S/C38H47ClN4O4.C31H37ClN4O3.C30H33ClN2O3.C29H33ClN2O3.C27H29ClN2O3/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;1-19(2)39-28-16-26-22(14-27(28)38-3)15-30(37)36(31(26)21-6-8-23(32)9-7-21)29-13-12-25(18-35-29)34-17-20-4-10-24(33)11-5-20;1-32(2)24-12-14-25(15-13-24)33-29(34)17-22-16-27(35-3)28(36-19-20-6-4-5-7-20)18-26(22)30(33)21-8-10-23(31)11-9-21;1-6-24(7-2)35-27-18-25-20(16-26(27)34-5)17-28(33)32(23-14-12-22(13-15-23)31(3)4)29(25)19-8-10-21(30)11-9-19;1-5-14-33-25-17-23-19(15-24(25)32-4)16-26(31)30(22-12-10-21(11-13-22)29(2)3)27(23)18-6-8-20(28)9-7-18/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;6-9,12-14,16,18-20,24,31,34H,4-5,10-11,15,17,33H2,1-3H3;8-16,18,20,30H,4-7,17,19H2,1-3H3;8-16,18,24,29H,6-7,17H2,1-5H3;6-13,15,17,27H,5,14,16H2,1-4H3/t;20?,24?,31-;;;/m.0.../s1
• InChIKey: BGYDLEBGLUIFER-LTDASQBDSA-N
• XLogP: 31.93
• TPSA: 281.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2671.48
LogP ≤ 5	31.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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?

The IUPAC name of (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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 157345723) is (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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.

What is the SMILES notation for (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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?

The canonical SMILES for (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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 is CCC(CC)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1.CCCOc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(NCC3CCC(N)CC3)cn1)C(=O)C2.COc1cc2c(cc1OCC1CCCC1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.

What is the InChIKey of (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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?

The InChIKey is BGYDLEBGLUIFER-LTDASQBDSA-N. The full InChI is InChI=1S/C38H47ClN4O4.C31H37ClN4O3.C30H33ClN2O3.C29H33ClN2O3.C27H29ClN2O3/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;1-19(2)39-28-16-26-22(14-27(28)38-3)15-30(37)36(31(26)21-6-8-23(32)9-7-21)29-13-12-25(18-35-29)34-17-20-4-10-24(33)11-5-20;1-32(2)24-12-14-25(15-13-24)33-29(34)17-22-16-27(35-3)28(36-19-20-6-4-5-7-20)18-26(22)30(33)21-8-10-23(31)11-9-21;1-6-24(7-2)35-27-18-25-20(16-26(27)34-5)17-28(33)32(23-14-12-22(13-15-23)31(3)4)29(25)19-8-10-21(30)11-9-19;1-5-14-33-25-17-23-19(15-24(25)32-4)16-26(31)30(22-12-10-21(11-13-22)29(2)3)27(23)18-6-8-20(28)9-7-18/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;6-9,12-14,16,18-20,24,31,34H,4-5,10-11,15,17,33H2,1-3H3;8-16,18,20,30H,4-7,17,19H2,1-3H3;8-16,18,24,29H,6-7,17H2,1-5H3;6-13,15,17,27H,5,14,16H2,1-4H3/t;20?,24?,31-;;;/m.0.../s1.

What are the key properties of (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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?

(1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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 has a molecular weight of 2671.48 g/mol, XLogP of 31.93, 39 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;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 is sourced from PubChem (CID 157345723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).