(1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C136H161Cl4F3N18O15 — CID 161132787

About (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 161132787) has the molecular formula C136H161Cl4F3N18O15 and a molecular weight of 2486.70 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 161132787
• Molecular Formula: C136H161Cl4F3N18O15
• Molecular Weight: 2486.70 g/mol
• Exact Mass: 2483.11
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: CCN1CN(C2CCC(CN(C)c3ccc(N4C(=O)Cc5cc(OC)c(OC(C)C)cc5[C@@H]4c4ccc(Cl)cc4)nc3)CC2)CC1=O.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C(C)C)C4)CC3)cn1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2.COc1cc2c(cc1OCC(F)(F)F)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
• InChI: InChI=1S/C38H48ClN5O4.C37H46ClN5O4.C35H43ClN6O4.C26H24ClF3N2O3/c1-24(2)43-23-42(22-37(43)46)30-13-7-26(8-14-30)21-41(5)31-15-16-35(40-20-31)44-36(45)18-28-17-33(47-6)34(48-25(3)4)19-32(28)38(44)27-9-11-29(39)12-10-27;1-6-41-23-42(22-36(41)45)29-13-7-25(8-14-29)21-40(4)30-15-16-34(39-20-30)43-35(44)18-27-17-32(46-5)33(47-24(2)3)19-31(27)37(43)26-9-11-28(38)12-10-26;1-22(2)46-30-16-28-25(14-29(30)45-5)15-33(43)42(35(28)24-8-10-26(36)11-9-24)32-18-37-31(17-38-32)39(3)19-23-6-12-27(13-7-23)41-20-34(44)40(4)21-41;1-31(2)19-8-10-20(11-9-19)32-24(33)13-17-12-22(34-3)23(35-15-26(28,29)30)14-21(17)25(32)16-4-6-18(27)7-5-16/h9-12,15-17,19-20,24-26,30,38H,7-8,13-14,18,21-23H2,1-6H3;9-12,15-17,19-20,24-25,29,37H,6-8,13-14,18,21-23H2,1-5H3;8-11,14,16-18,22-23,27,35H,6-7,12-13,15,19-21H2,1-5H3;4-12,14,25H,13,15H2,1-3H3/t26?,30?,38-;25?,29?,37-;23?,27?,35-;25-/m0000/s1
• InChIKey: UMKIKUISNBJTNB-SBWAMZJSSA-N
• XLogP: 24.41
• TPSA: 290.25 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2486.70
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	0
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)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 161132787) is (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CCN1CN(C2CCC(CN(C)c3ccc(N4C(=O)Cc5cc(OC)c(OC(C)C)cc5[C@@H]4c4ccc(Cl)cc4)nc3)CC2)CC1=O.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C(C)C)C4)CC3)cn1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2.COc1cc2c(cc1OCC(F)(F)F)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.

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

The InChIKey is UMKIKUISNBJTNB-SBWAMZJSSA-N. The full InChI is InChI=1S/C38H48ClN5O4.C37H46ClN5O4.C35H43ClN6O4.C26H24ClF3N2O3/c1-24(2)43-23-42(22-37(43)46)30-13-7-26(8-14-30)21-41(5)31-15-16-35(40-20-31)44-36(45)18-28-17-33(47-6)34(48-25(3)4)19-32(28)38(44)27-9-11-29(39)12-10-27;1-6-41-23-42(22-36(41)45)29-13-7-25(8-14-29)21-40(4)30-15-16-34(39-20-30)43-35(44)18-27-17-32(46-5)33(47-24(2)3)19-31(27)37(43)26-9-11-28(38)12-10-26;1-22(2)46-30-16-28-25(14-29(30)45-5)15-33(43)42(35(28)24-8-10-26(36)11-9-24)32-18-37-31(17-38-32)39(3)19-23-6-12-27(13-7-23)41-20-34(44)40(4)21-41;1-31(2)19-8-10-20(11-9-19)32-24(33)13-17-12-22(34-3)23(35-15-26(28,29)30)14-21(17)25(32)16-4-6-18(27)7-5-16/h9-12,15-17,19-20,24-26,30,38H,7-8,13-14,18,21-23H2,1-6H3;9-12,15-17,19-20,24-25,29,37H,6-8,13-14,18,21-23H2,1-5H3;8-11,14,16-18,22-23,27,35H,6-7,12-13,15,19-21H2,1-5H3;4-12,14,25H,13,15H2,1-3H3/t26?,30?,38-;25?,29?,37-;23?,27?,35-;25-/m0000/s1.

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

(1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 2486.70 g/mol, XLogP of 24.41, 35 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[5-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 161132787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).