3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C175H217Cl5N20O21S — CID 159736402

IUPAC3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCCCC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NC(=O)N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CC(O)C3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nn1)C(=O)C2
InChIInChI=1S/2C37H47ClN4O4.C36H45ClN6O4.C35H44ClN3O5S.C30H34ClN3O4/c1-7-24(2)46-34-22-32-27(20-33(34)45-6)21-35(43)42(36(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)41(5)23-25-8-14-29(15-9-25)39-37(44)40(3)4;1-6-7-31(43)22-39-29-14-8-25(9-15-29)23-41(4)30-16-17-35(40-21-30)42-36(44)19-27-18-33(45-5)34(46-24(2)3)20-32(27)37(42)26-10-12-28(38)13-11-26;1-23(2)47-31-20-29-26(18-30(31)46-5)19-34(44)43(36(29)25-8-10-27(37)11-9-25)33-15-14-32(38-39-33)41(4)21-24-6-12-28(13-7-24)42-17-16-40(3)35(45)22-42;1-6-23(2)44-33-21-31-26(19-32(33)43-4)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(3)22-24-7-13-28(14-8-24)37-45(5,41)42;1-18(2)38-27-15-25-21(13-26(27)37-4)14-29(36)34(30(25)20-5-7-22(31)8-6-20)23-9-10-28(32-16-23)33(3)17-19-11-24(35)12-19/h10-13,16-20,22,24-25,29,36H,7-9,14-15,21,23H2,1-6H3,(H,39,44);10-13,16-18,20-21,24-25,29,37,39H,6-9,14-15,19,22-23H2,1-5H3;8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3;5-10,13,15-16,18-19,24,30,35H,11-12,14,17H2,1-4H3/t24-,25?,29?,36?;25?,29?,37-;24?,28?,36-;23-,24?,28?,35?;19?,24?,30-/m10010/s1
InChIKeyNBWYLIZZAXSFOO-YBLNURKESA-N
MW3146.11 g/mol
LogP32.17
Rot. Bonds51

About 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 159736402) has the molecular formula C175H217Cl5N20O21S and a molecular weight of 3146.11 g/mol. Its IUPAC name is 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID159736402
Molecular FormulaC175H217Cl5N20O21S
Molecular Weight3146.11 g/mol
Exact Mass3141.47
IUPAC Name3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCCCC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NC(=O)N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CC(O)C3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nn1)C(=O)C2
InChIInChI=1S/2C37H47ClN4O4.C36H45ClN6O4.C35H44ClN3O5S.C30H34ClN3O4/c1-7-24(2)46-34-22-32-27(20-33(34)45-6)21-35(43)42(36(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)41(5)23-25-8-14-29(15-9-25)39-37(44)40(3)4;1-6-7-31(43)22-39-29-14-8-25(9-15-29)23-41(4)30-16-17-35(40-21-30)42-36(44)19-27-18-33(45-5)34(46-24(2)3)20-32(27)37(42)26-10-12-28(38)13-11-26;1-23(2)47-31-20-29-26(18-30(31)46-5)19-34(44)43(36(29)25-8-10-27(37)11-9-25)33-15-14-32(38-39-33)41(4)21-24-6-12-28(13-7-24)42-17-16-40(3)35(45)22-42;1-6-23(2)44-33-21-31-26(19-32(33)43-4)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(3)22-24-7-13-28(14-8-24)37-45(5,41)42;1-18(2)38-27-15-25-21(13-26(27)37-4)14-29(36)34(30(25)20-5-7-22(31)8-6-20)23-9-10-28(32-16-23)33(3)17-19-11-24(35)12-19/h10-13,16-20,22,24-25,29,36H,7-9,14-15,21,23H2,1-6H3,(H,39,44);10-13,16-18,20-21,24-25,29,37,39H,6-9,14-15,19,22-23H2,1-5H3;8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3;5-10,13,15-16,18-19,24,30,35H,11-12,14,17H2,1-4H3/t24-,25?,29?,36?;25?,29?,37-;24?,28?,36-;23-,24?,28?,35?;19?,24?,30-/m10010/s1
InChIKeyNBWYLIZZAXSFOO-YBLNURKESA-N
XLogP32.17
TPSA413.00 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds51
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003146.11
LogP ≤ 532.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one 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

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-[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)-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
(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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437787
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437907
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-[(4-methyl-2-oxopentyl)amino]cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438254
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-propan-2-ylacetamide
CID 67390081
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-ethylacetamide
CID 67390978
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-(hydroxymethyl)acetamide
CID 68237511
2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-methylacetamide
CID 68237545

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 159736402) is 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CCCC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)nc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NC(=O)N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NS(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CC(O)C3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nn1)C(=O)C2.
What is the InChIKey of 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is NBWYLIZZAXSFOO-YBLNURKESA-N. The full InChI is InChI=1S/2C37H47ClN4O4.C36H45ClN6O4.C35H44ClN3O5S.C30H34ClN3O4/c1-7-24(2)46-34-22-32-27(20-33(34)45-6)21-35(43)42(36(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)41(5)23-25-8-14-29(15-9-25)39-37(44)40(3)4;1-6-7-31(43)22-39-29-14-8-25(9-15-29)23-41(4)30-16-17-35(40-21-30)42-36(44)19-27-18-33(45-5)34(46-24(2)3)20-32(27)37(42)26-10-12-28(38)13-11-26;1-23(2)47-31-20-29-26(18-30(31)46-5)19-34(44)43(36(29)25-8-10-27(37)11-9-25)33-15-14-32(38-39-33)41(4)21-24-6-12-28(13-7-24)42-17-16-40(3)35(45)22-42;1-6-23(2)44-33-21-31-26(19-32(33)43-4)20-34(40)39(35(31)25-9-11-27(36)12-10-25)30-17-15-29(16-18-30)38(3)22-24-7-13-28(14-8-24)37-45(5,41)42;1-18(2)38-27-15-25-21(13-26(27)37-4)14-29(36)34(30(25)20-5-7-22(31)8-6-20)23-9-10-28(32-16-23)33(3)17-19-11-24(35)12-19/h10-13,16-20,22,24-25,29,36H,7-9,14-15,21,23H2,1-6H3,(H,39,44);10-13,16-18,20-21,24-25,29,37,39H,6-9,14-15,19,22-23H2,1-5H3;8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15-19,21,23-24,28,35,37H,6-8,13-14,20,22H2,1-5H3;5-10,13,15-16,18-19,24,30,35H,11-12,14,17H2,1-4H3/t24-,25?,29?,36?;25?,29?,37-;24?,28?,36-;23-,24?,28?,35?;19?,24?,30-/m10010/s1.
What are the key properties of 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 3146.11 g/mol, XLogP of 32.17, 51 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-1,1-dimethylurea;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]methanesulfonamide;(1S)-1-(4-chlorophenyl)-2-[6-[(3-hydroxycyclobutyl)methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-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-(2-oxopentylamino)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 159736402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).