(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate

C202H233Cl6F3N20O26 — CID 157375057

IUPAC(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
SMILESCOC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C(F)(F)F)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C(C)C)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C4CCOCC4)CC3=O)cc1)C(=O)C2.[2H]C([2H])([2H])N(CC1CCC(N2CCN(C)C(=O)C2)CC1)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cn1
InChIInChI=1S/C37H46ClN5O4.C36H42ClN3O5.C35H43ClN4O5.C34H40ClN3O4.C32H36ClN3O4.C28H26ClF3N2O4/c1-24(2)47-33-20-31-27(18-32(33)46-5)19-35(44)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42;1-23(2)45-33-21-31-27(19-32(33)43-4)20-34(41)40(36(31)26-5-9-28(37)10-6-26)30-11-7-25(8-12-30)24(3)39-16-15-38(22-35(39)42)29-13-17-44-18-14-29;1-22(2)45-31-18-29-25(16-30(31)43-4)17-33(41)40(35(29)24-8-10-26(36)11-9-24)32-15-14-28(19-38-32)39(3)21-23-6-12-27(13-7-23)37-20-34(42)44-5;1-21(2)36-15-16-37(33(40)20-36)23(5)24-9-13-28(14-10-24)38-32(39)18-26-17-30(41-6)31(42-22(3)4)19-29(26)34(38)25-7-11-27(35)12-8-25;1-20(2)40-29-18-27-24(16-28(29)39-5)17-30(37)36(32(27)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)35-15-14-34(4)19-31(35)38;1-16(2)38-24-15-22-18(13-23(24)37-4)14-25(35)34(26(22)17-5-7-19(29)8-6-17)21-11-9-20(10-12-21)33(3)27(36)28(30,31)32/h8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;5-12,19,21,23-24,29,36H,13-18,20,22H2,1-4H3;8-11,14-16,18-19,22-23,27,35,37H,6-7,12-13,17,20-21H2,1-5H3;7-14,17,19,21-23,34H,15-16,18,20H2,1-6H3;6-13,16,18,20-21,32H,14-15,17,19H2,1-5H3;5-13,15-16,26H,14H2,1-4H3/t25?,29?,37-;24-,36-;23?,27?,35-;23-,34-;21-,32-;26-/m000000/s1/i4D3;;;;;
InChIKeyBKFNQJHLMUVPEB-OVQJESKFSA-N
MW3629.93 g/mol
LogP36.56
Rot. Bonds50

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate (PubChem CID 157375057) has the molecular formula C202H233Cl6F3N20O26 and a molecular weight of 3629.93 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
PubChem CID157375057
Molecular FormulaC202H233Cl6F3N20O26
Molecular Weight3629.93 g/mol
Exact Mass3624.58
IUPAC Name(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
SMILESCOC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C(F)(F)F)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C(C)C)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C4CCOCC4)CC3=O)cc1)C(=O)C2.[2H]C([2H])([2H])N(CC1CCC(N2CCN(C)C(=O)C2)CC1)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cn1
InChIInChI=1S/C37H46ClN5O4.C36H42ClN3O5.C35H43ClN4O5.C34H40ClN3O4.C32H36ClN3O4.C28H26ClF3N2O4/c1-24(2)47-33-20-31-27(18-32(33)46-5)19-35(44)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42;1-23(2)45-33-21-31-27(19-32(33)43-4)20-34(41)40(36(31)26-5-9-28(37)10-6-26)30-11-7-25(8-12-30)24(3)39-16-15-38(22-35(39)42)29-13-17-44-18-14-29;1-22(2)45-31-18-29-25(16-30(31)43-4)17-33(41)40(35(29)24-8-10-26(36)11-9-24)32-15-14-28(19-38-32)39(3)21-23-6-12-27(13-7-23)37-20-34(42)44-5;1-21(2)36-15-16-37(33(40)20-36)23(5)24-9-13-28(14-10-24)38-32(39)18-26-17-30(41-6)31(42-22(3)4)19-29(26)34(38)25-7-11-27(35)12-8-25;1-20(2)40-29-18-27-24(16-28(29)39-5)17-30(37)36(32(27)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)35-15-14-34(4)19-31(35)38;1-16(2)38-24-15-22-18(13-23(24)37-4)14-25(35)34(26(22)17-5-7-19(29)8-6-17)21-11-9-20(10-12-21)33(3)27(36)28(30,31)32/h8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;5-12,19,21,23-24,29,36H,13-18,20,22H2,1-4H3;8-11,14-16,18-19,22-23,27,35,37H,6-7,12-13,17,20-21H2,1-5H3;7-14,17,19,21-23,34H,15-16,18,20H2,1-6H3;6-13,16,18,20-21,32H,14-15,17,19H2,1-5H3;5-13,15-16,26H,14H2,1-4H3/t25?,29?,37-;24-,36-;23?,27?,35-;23-,34-;21-,32-;26-/m000000/s1/i4D3;;;;;
InChIKeyBKFNQJHLMUVPEB-OVQJESKFSA-N
XLogP36.56
TPSA426.95 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds50
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003629.93
LogP ≤ 536.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Analyze (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437582
(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
CID 58437683
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437687
(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438170
(S)-1-(4-Chloro-phenyl)-7-isopropoxy-6-methoxy-2-(5-{methyl-[4-(3-methyl-4-oxo-imidazolidin-1-yl)-trans-cyclohexylmethyl]-amino}-pyridin-2-yl)-1,4-dihydro-2H-isoquinolin-3-one
CID 58437605
(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437731
(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 58437879
(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 58438077
2-{4-[({6-[(S)-1-(4-Chloro-phenyl)-7-isopropoxy-6-methoxy-3-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-yl}-methyl-amino)-methyl]-trans-cyclohexylamino}-N-methyl-acetamide
CID 58438208
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
CID 67389389
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 67390280
(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438127

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?
The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate (CID 157375057) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate is COC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C(=O)C(F)(F)F)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C(C)C)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C4CCOCC4)CC3=O)cc1)C(=O)C2.[2H]C([2H])([2H])N(CC1CCC(N2CCN(C)C(=O)C2)CC1)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cn1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?
The InChIKey is BKFNQJHLMUVPEB-OVQJESKFSA-N. The full InChI is InChI=1S/C37H46ClN5O4.C36H42ClN3O5.C35H43ClN4O5.C34H40ClN3O4.C32H36ClN3O4.C28H26ClF3N2O4/c1-24(2)47-33-20-31-27(18-32(33)46-5)19-35(44)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42;1-23(2)45-33-21-31-27(19-32(33)43-4)20-34(41)40(36(31)26-5-9-28(37)10-6-26)30-11-7-25(8-12-30)24(3)39-16-15-38(22-35(39)42)29-13-17-44-18-14-29;1-22(2)45-31-18-29-25(16-30(31)43-4)17-33(41)40(35(29)24-8-10-26(36)11-9-24)32-15-14-28(19-38-32)39(3)21-23-6-12-27(13-7-23)37-20-34(42)44-5;1-21(2)36-15-16-37(33(40)20-36)23(5)24-9-13-28(14-10-24)38-32(39)18-26-17-30(41-6)31(42-22(3)4)19-29(26)34(38)25-7-11-27(35)12-8-25;1-20(2)40-29-18-27-24(16-28(29)39-5)17-30(37)36(32(27)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)35-15-14-34(4)19-31(35)38;1-16(2)38-24-15-22-18(13-23(24)37-4)14-25(35)34(26(22)17-5-7-19(29)8-6-17)21-11-9-20(10-12-21)33(3)27(36)28(30,31)32/h8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;5-12,19,21,23-24,29,36H,13-18,20,22H2,1-4H3;8-11,14-16,18-19,22-23,27,35,37H,6-7,12-13,17,20-21H2,1-5H3;7-14,17,19,21-23,34H,15-16,18,20H2,1-6H3;6-13,16,18,20-21,32H,14-15,17,19H2,1-5H3;5-13,15-16,26H,14H2,1-4H3/t25?,29?,37-;24-,36-;23?,27?,35-;23-,34-;21-,32-;26-/m000000/s1/i4D3;;;;;.
What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate?
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate has a molecular weight of 3629.93 g/mol, XLogP of 36.56, 50 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate is sourced from PubChem (CID 157375057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).