(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide

C147H182Cl4N18O16 — CID 158725542

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide (PubChem CID 158725542) has the molecular formula C147H182Cl4N18O16 and a molecular weight of 2598.99 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide
• PubChem CID: 158725542
• Molecular Formula: C147H182Cl4N18O16
• Molecular Weight: 2598.99 g/mol
• Exact Mass: 2595.27
• IUPAC Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)NC(C)C)CC3)nc1)C(=O)C2
• InChI: InChI=1S/C37H48ClN5O4.2C37H45ClN4O4.C36H44ClN5O4/c1-23(2)41-35(44)21-39-29-13-7-25(8-14-29)22-42(5)34-16-15-30(20-40-34)43-36(45)18-27-17-32(46-6)33(47-24(3)4)19-31(27)37(43)26-9-11-28(38)12-10-26;2*1-24(2)46-34-21-32-27(19-33(34)45-4)20-35(43)42(37(32)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)40(3)23-25-5-11-30(12-6-25)41-18-17-39-22-36(41)44;1-23(2)46-32-18-30-26(16-31(32)45-5)17-34(43)42(36(30)25-8-10-27(37)11-9-25)29-14-15-33(38-19-29)39(3)20-24-6-12-28(13-7-24)41-21-35(44)40(4)22-41/h9-12,15-17,19-20,23-25,29,37,39H,7-8,13-14,18,21-22H2,1-6H3,(H,41,44);2*7-10,13-16,19,21,24-25,30,37,39H,5-6,11-12,17-18,20,22-23H2,1-4H3;8-11,14-16,18-19,23-24,28,36H,6-7,12-13,17,20-22H2,1-5H3/t25?,29?,37-;2*25?,30?,37-;24?,28?,36-/m0000/s1
• InChIKey: IKLKSFHGFCTDDN-SWDDJZHYSA-N
• XLogP: 24.74
• TPSA: 323.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 39
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2598.99
LogP ≤ 5	24.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide?

The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide (CID 158725542) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide.

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

The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(NCC(=O)NC(C)C)CC3)nc1)C(=O)C2.

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

The InChIKey is IKLKSFHGFCTDDN-SWDDJZHYSA-N. The full InChI is InChI=1S/C37H48ClN5O4.2C37H45ClN4O4.C36H44ClN5O4/c1-23(2)41-35(44)21-39-29-13-7-25(8-14-29)22-42(5)34-16-15-30(20-40-34)43-36(45)18-27-17-32(46-6)33(47-24(3)4)19-31(27)37(43)26-9-11-28(38)12-10-26;2*1-24(2)46-34-21-32-27(19-33(34)45-4)20-35(43)42(37(32)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)40(3)23-25-5-11-30(12-6-25)41-18-17-39-22-36(41)44;1-23(2)46-32-18-30-26(16-31(32)45-5)17-34(43)42(36(30)25-8-10-27(37)11-9-25)29-14-15-33(38-19-29)39(3)20-24-6-12-28(13-7-24)41-21-35(44)40(4)22-41/h9-12,15-17,19-20,23-25,29,37,39H,7-8,13-14,18,21-22H2,1-6H3,(H,41,44);2*7-10,13-16,19,21,24-25,30,37,39H,5-6,11-12,17-18,20,22-23H2,1-4H3;8-11,14-16,18-19,23-24,28,36H,6-7,12-13,17,20-22H2,1-5H3/t25?,29?,37-;2*25?,30?,37-;24?,28?,36-/m0000/s1.

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

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide has a molecular weight of 2598.99 g/mol, XLogP of 24.74, 39 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide is sourced from PubChem (CID 158725542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).