7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide

C174H205Cl5N20O18S — CID 157085887

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccsc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cncn3C)cc1)C2c1ccc(Cl)cc1.CNC(=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)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C38H47ClN4O4.C37H46ClN5O4.C35H44ClN5O4.C32H35ClN4O3.C32H33ClN2O3S/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42;1-24(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)34-15-14-30(21-39-34)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42;1-22(2)45-31-18-29-25(16-30(31)44-5)17-34(43)41(35(29)24-8-10-26(36)11-9-24)32-15-14-28(19-39-32)40(4)21-23-6-12-27(13-7-23)38-20-33(42)37-3;1-6-21(2)40-30-17-28-23(15-29(30)39-5)16-31(38)37(32(28)22-7-9-24(33)10-8-22)26-13-11-25(12-14-26)35(3)19-27-18-34-20-36(27)4;1-5-21(2)38-30-18-28-24(16-29(30)37-4)17-31(36)35(32(28)23-6-8-25(33)9-7-23)27-12-10-26(11-13-27)34(3)19-22-14-15-39-20-22/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;8-11,14-16,18-19,22-23,27,35,38H,6-7,12-13,17,20-21H2,1-5H3,(H,37,42);7-15,17-18,20-21,32H,6,16,19H2,1-5H3;6-16,18,20-21,32H,5,17,19H2,1-4H3/t26?,31?,38-;25?,29?,37-;23?,27?,35-;2*21-,32?/m00011/s1
InChIKeyAEBRPIJZTWAEQF-GPRCWNISSA-N
MW3074.01 g/mol
LogP32.58
Rot. Bonds47

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide (PubChem CID 157085887) has the molecular formula C174H205Cl5N20O18S and a molecular weight of 3074.01 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide
PubChem CID157085887
Molecular FormulaC174H205Cl5N20O18S
Molecular Weight3074.01 g/mol
Exact Mass3069.39
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccsc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cncn3C)cc1)C2c1ccc(Cl)cc1.CNC(=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)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C38H47ClN4O4.C37H46ClN5O4.C35H44ClN5O4.C32H35ClN4O3.C32H33ClN2O3S/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42;1-24(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)34-15-14-30(21-39-34)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42;1-22(2)45-31-18-29-25(16-30(31)44-5)17-34(43)41(35(29)24-8-10-26(36)11-9-24)32-15-14-28(19-39-32)40(4)21-23-6-12-27(13-7-23)38-20-33(42)37-3;1-6-21(2)40-30-17-28-23(15-29(30)39-5)16-31(38)37(32(28)22-7-9-24(33)10-8-22)26-13-11-25(12-14-26)35(3)19-27-18-34-20-36(27)4;1-5-21(2)38-30-18-28-24(16-29(30)37-4)17-31(36)35(32(28)23-6-8-25(33)9-7-23)27-12-10-26(11-13-27)34(3)19-22-14-15-39-20-22/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;8-11,14-16,18-19,22-23,27,35,38H,6-7,12-13,17,20-21H2,1-5H3,(H,37,42);7-15,17-18,20-21,32H,6,16,19H2,1-5H3;6-16,18,20-21,32H,5,17,19H2,1-4H3/t26?,31?,38-;25?,29?,37-;23?,27?,35-;2*21-,32?/m00011/s1
InChIKeyAEBRPIJZTWAEQF-GPRCWNISSA-N
XLogP32.58
TPSA341.88 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds47
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003074.01
LogP ≤ 532.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
1-(4-chloro-3-fluorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-(imidazol-1-ylmethyl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-(methylamino)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 159666792
(1S)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(2,2,2-trifluoroethoxy)-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-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyridazin-3-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]pyrimidin-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 160840518
(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
(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-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 118609718
(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;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 118609720
1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
CID 156860443
(1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(cyclopentylmethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-pentan-3-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-propoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 157345723
(1S)-2-[5-[(4-aminocyclohexyl)methylamino]-2-pyridinyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[furan-3-ylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(2-morpholin-4-ylethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]butanamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 157557738
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-N-ethylacetamide;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyridazin-3-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[2-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrimidin-5-yl]-methylamino]methyl]cyclohexyl]amino]acetate
CID 157975518
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(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;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)
CID 158199400
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 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]acetate
CID 158246261

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide (CID 157085887) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccsc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cncn3C)cc1)C2c1ccc(Cl)cc1.CNC(=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)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cn1)C(=O)C2.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide?
The InChIKey is AEBRPIJZTWAEQF-GPRCWNISSA-N. The full InChI is InChI=1S/C38H47ClN4O4.C37H46ClN5O4.C35H44ClN5O4.C32H35ClN4O3.C32H33ClN2O3S/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42;1-24(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)34-15-14-30(21-39-34)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(45)23-42;1-22(2)45-31-18-29-25(16-30(31)44-5)17-34(43)41(35(29)24-8-10-26(36)11-9-24)32-15-14-28(19-39-32)40(4)21-23-6-12-27(13-7-23)38-20-33(42)37-3;1-6-21(2)40-30-17-28-23(15-29(30)39-5)16-31(38)37(32(28)22-7-9-24(33)10-8-22)26-13-11-25(12-14-26)35(3)19-27-18-34-20-36(27)4;1-5-21(2)38-30-18-28-24(16-29(30)37-4)17-31(36)35(32(28)23-6-8-25(33)9-7-23)27-12-10-26(11-13-27)34(3)19-22-14-15-39-20-22/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;8-11,14-16,18-19,22-23,27,35,38H,6-7,12-13,17,20-21H2,1-5H3,(H,37,42);7-15,17-18,20-21,32H,6,16,19H2,1-5H3;6-16,18,20-21,32H,5,17,19H2,1-4H3/t26?,31?,38-;25?,29?,37-;23?,27?,35-;2*21-,32?/m00011/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide has a molecular weight of 3074.01 g/mol, XLogP of 32.58, 47 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(3-methylimidazol-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(thiophen-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(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;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]-N-methylacetamide is sourced from PubChem (CID 157085887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).