1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C169H198Cl5N13O21 — CID 158276944

About 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 158276944) has the molecular formula C169H198Cl5N13O21 and a molecular weight of 2924.78 g/mol. Its IUPAC name is 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 158276944
• Molecular Formula: C169H198Cl5N13O21
• Molecular Weight: 2924.78 g/mol
• Exact Mass: 2920.33
• IUPAC Name: 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCNCC3)cc1)C2c1ccc(Cl)cc1.COCCCOc1cc2c(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(N4CCCC(=O)C4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC[C@H]1CCCO1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
• InChI: InChI=1S/C38H46ClN3O5.C38H46ClN3O4.C36H44ClN3O4.C29H31ClN2O4.C28H31ClN2O4/c1-7-24(3)47-35-23-33-30(21-34(35)46-6)22-36(44)42(37(33)28-9-13-31(39)14-10-28)32-15-11-27(12-16-32)25(4)41(8-2)38(45)29-17-19-40(20-18-29)26(5)43;1-25(2)46-36-22-34-28(20-35(36)45-4)21-37(44)42(38(34)27-9-11-29(39)12-10-27)32-17-15-30(16-18-32)40(3)23-26-7-13-31(14-8-26)41-19-5-6-33(43)24-41;1-6-23(3)44-33-22-31-28(20-32(33)43-5)21-34(41)40(35(31)26-8-12-29(37)13-9-26)30-14-10-25(11-15-30)24(4)39(7-2)36(42)27-16-18-38-19-17-27;1-31(2)22-10-12-23(13-11-22)32-28(33)16-20-15-26(34-3)27(36-18-24-5-4-14-35-24)17-25(20)29(32)19-6-8-21(30)9-7-19;1-30(2)22-10-12-23(13-11-22)31-27(32)17-20-16-25(34-4)26(35-15-5-14-33-3)18-24(20)28(31)19-6-8-21(29)9-7-19/h9-16,21,23-25,29,37H,7-8,17-20,22H2,1-6H3;9-12,15-18,20,22,25-26,31,38H,5-8,13-14,19,21,23-24H2,1-4H3;8-15,20,22-24,27,35,38H,6-7,16-19,21H2,1-5H3;6-13,15,17,24,29H,4-5,14,16,18H2,1-3H3;6-13,16,18,28H,5,14-15,17H2,1-4H3/t24-,25?,37?;;23-,24?,35?;24-,29?;/m1.11./s1
• InChIKey: GJSKJUQYCVXHQB-RQHZLZIISA-N
• XLogP: 33.12
• TPSA: 315.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2924.78
LogP ≤ 5	33.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 158276944) is 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCNCC3)cc1)C2c1ccc(Cl)cc1.COCCCOc1cc2c(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(N4CCCC(=O)C4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC[C@H]1CCCO1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.

What is the InChIKey of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is GJSKJUQYCVXHQB-RQHZLZIISA-N. The full InChI is InChI=1S/C38H46ClN3O5.C38H46ClN3O4.C36H44ClN3O4.C29H31ClN2O4.C28H31ClN2O4/c1-7-24(3)47-35-23-33-30(21-34(35)46-6)22-36(44)42(37(33)28-9-13-31(39)14-10-28)32-15-11-27(12-16-32)25(4)41(8-2)38(45)29-17-19-40(20-18-29)26(5)43;1-25(2)46-36-22-34-28(20-35(36)45-4)21-37(44)42(38(34)27-9-11-29(39)12-10-27)32-17-15-30(16-18-32)40(3)23-26-7-13-31(14-8-26)41-19-5-6-33(43)24-41;1-6-23(3)44-33-22-31-28(20-32(33)43-5)21-34(41)40(35(31)26-8-12-29(37)13-9-26)30-14-10-25(11-15-30)24(4)39(7-2)36(42)27-16-18-38-19-17-27;1-31(2)22-10-12-23(13-11-22)32-28(33)16-20-15-26(34-3)27(36-18-24-5-4-14-35-24)17-25(20)29(32)19-6-8-21(30)9-7-19;1-30(2)22-10-12-23(13-11-22)31-27(32)17-20-16-25(34-4)26(35-15-5-14-33-3)18-24(20)28(31)19-6-8-21(29)9-7-19/h9-16,21,23-25,29,37H,7-8,17-20,22H2,1-6H3;9-12,15-18,20,22,25-26,31,38H,5-8,13-14,19,21,23-24H2,1-4H3;8-15,20,22-24,27,35,38H,6-7,16-19,21H2,1-5H3;6-13,15,17,24,29H,4-5,14,16,18H2,1-3H3;6-13,16,18,28H,5,14-15,17H2,1-4H3/t24-,25?,37?;;23-,24?,35?;24-,29?;/m1.11./s1.

What are the key properties of 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 2924.78 g/mol, XLogP of 33.12, 45 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(3-methoxypropoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-[[(2R)-oxolan-2-yl]methoxy]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158276944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).