2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C78H99Cl3N6O8S — CID 159042904

About 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 159042904) has the molecular formula C78H99Cl3N6O8S and a molecular weight of 1387.11 g/mol. Its IUPAC name is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 159042904
• Molecular Formula: C78H99Cl3N6O8S
• Molecular Weight: 1387.11 g/mol
• Exact Mass: 1384.63
• IUPAC Name: 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: CC(C)C(=O)c1ccc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C2=O)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C(C)C)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C40H53ClN4O3.C38H46Cl2N2O5S/c1-27(2)43-19-21-44(22-20-43)34-13-7-29(8-14-34)26-42(5)33-15-17-35(18-16-33)45-39(46)24-31-23-37(47-6)38(48-28(3)4)25-36(31)40(45)30-9-11-32(41)12-10-30;1-23(2)33(22-48(46,47)25(5)6)42-35(26-11-15-29(39)16-12-26)32(28-9-8-10-30(40)19-28)20-38(7,37(42)45)21-34(43)41-31-17-13-27(14-18-31)36(44)24(3)4/h9-12,15-18,23,25,27-29,34,40H,7-8,13-14,19-22,24,26H2,1-6H3;8-19,23-25,32-33,35H,20-22H2,1-7H3,(H,41,43)/t29?,34?,40-;32-,33-,35-,38-/m01/s1
• InChIKey: JWHFYUIJZIKLDO-BWEAPCJPSA-N
• XLogP: 16.61
• TPSA: 149.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.11
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 159042904) is 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CC(C)C(=O)c1ccc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)C)C(C)C)C2=O)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C(C)C)CC4)CC3)cc1)C(=O)C2.

What is the InChIKey of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is JWHFYUIJZIKLDO-BWEAPCJPSA-N. The full InChI is InChI=1S/C40H53ClN4O3.C38H46Cl2N2O5S/c1-27(2)43-19-21-44(22-20-43)34-13-7-29(8-14-34)26-42(5)33-15-17-35(18-16-33)45-39(46)24-31-23-37(47-6)38(48-28(3)4)25-36(31)40(45)30-9-11-32(41)12-10-30;1-23(2)33(22-48(46,47)25(5)6)42-35(26-11-15-29(39)16-12-26)32(28-9-8-10-30(40)19-28)20-38(7,37(42)45)21-34(43)41-31-17-13-27(14-18-31)36(44)24(3)4/h9-12,15-18,23,25,27-29,34,40H,7-8,13-14,19-22,24,26H2,1-6H3;8-19,23-25,32-33,35H,20-22H2,1-7H3,(H,41,43)/t29?,34?,40-;32-,33-,35-,38-/m01/s1.

What are the key properties of 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 1387.11 g/mol, XLogP of 16.61, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-[4-(2-methylpropanoyl)phenyl]acetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 159042904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).