(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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C173H210Cl5N23O20 — CID 161270267

IUPAC(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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCCC(=O)CNC1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cn2)CC1.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)CC3CC(O)C3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCC4=O)CC3)cn1)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/C37H46ClN5O4.C36H45ClN6O4.C35H44ClN5O4.C35H41ClN4O4.C30H34ClN3O4/c1-6-41-23-42(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;1-23(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;1-6-28(42)18-37-27-13-7-23(8-14-27)21-40(4)32-19-39-33(20-38-32)41-34(43)16-25-15-30(44-5)31(45-22(2)3)17-29(25)35(41)24-9-11-26(36)12-10-24;1-22(2)44-31-19-29-25(17-30(31)43-4)18-34(42)40(35(29)24-7-9-26(36)10-8-24)32-14-13-28(20-37-32)38(3)21-23-5-11-27(12-6-23)39-16-15-33(39)41;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/h9-12,15-17,19-20,24-25,29,37H,6-8,13-14,18,21-23H2,1-5H3;8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15,17,19-20,22-23,27,35,37H,6-8,13-14,16,18,21H2,1-5H3;7-10,13-14,17,19-20,22-23,27,35H,5-6,11-12,15-16,18,21H2,1-4H3;5-10,13,15-16,18-19,24,30,35H,11-12,14,17H2,1-4H3/t25?,29?,37-;24?,28?,36-;2*23?,27?,35-;19?,24?,30-/m00000/s1
InChIKeyVDSIFLSVIRMRCD-WJEJUINFSA-N
MW3108.99 g/mol
LogP29.72
Rot. Bonds48

About (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 161270267) has the molecular formula C173H210Cl5N23O20 and a molecular weight of 3108.99 g/mol. Its IUPAC name is (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID161270267
Molecular FormulaC173H210Cl5N23O20
Molecular Weight3108.99 g/mol
Exact Mass3104.46
IUPAC Name(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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCCC(=O)CNC1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cn2)CC1.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)CC3CC(O)C3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCC4=O)CC3)cn1)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/C37H46ClN5O4.C36H45ClN6O4.C35H44ClN5O4.C35H41ClN4O4.C30H34ClN3O4/c1-6-41-23-42(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;1-23(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;1-6-28(42)18-37-27-13-7-23(8-14-27)21-40(4)32-19-39-33(20-38-32)41-34(43)16-25-15-30(44-5)31(45-22(2)3)17-29(25)35(41)24-9-11-26(36)12-10-24;1-22(2)44-31-19-29-25(17-30(31)43-4)18-34(42)40(35(29)24-7-9-26(36)10-8-24)32-14-13-28(20-37-32)38(3)21-23-5-11-27(12-6-23)39-16-15-33(39)41;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/h9-12,15-17,19-20,24-25,29,37H,6-8,13-14,18,21-23H2,1-5H3;8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15,17,19-20,22-23,27,35,37H,6-8,13-14,16,18,21H2,1-5H3;7-10,13-14,17,19-20,22-23,27,35H,5-6,11-12,15-16,18,21H2,1-4H3;5-10,13,15-16,18-19,24,30,35H,11-12,14,17H2,1-4H3/t25?,29?,37-;24?,28?,36-;2*23?,27?,35-;19?,24?,30-/m00000/s1
InChIKeyVDSIFLSVIRMRCD-WJEJUINFSA-N
XLogP29.72
TPSA417.02 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003108.99
LogP ≤ 529.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(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
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
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]-N-ethylacetamide
CID 58437830
(1S)-1-(4-chlorophenyl)-2-[5-[[4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]cyclohexyl]methyl-methylamino]-2-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437888
(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
2-{4-[({5-[(S)-1-(4-Chloro-phenyl)-7-isopropoxy-6-methoxy-3-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-yl}-methyl-amino)-methyl]-trans-cyclohexylamino}-N-isopropyl-acetamide
CID 58438024
(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
CID 58438117

Frequently Asked Questions

What is the IUPAC name of (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 161270267) is (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CCC(=O)CNC1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cn2)CC1.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)CC3CC(O)C3)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCC4=O)CC3)cn1)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 (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is VDSIFLSVIRMRCD-WJEJUINFSA-N. The full InChI is InChI=1S/C37H46ClN5O4.C36H45ClN6O4.C35H44ClN5O4.C35H41ClN4O4.C30H34ClN3O4/c1-6-41-23-42(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;1-23(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;1-6-28(42)18-37-27-13-7-23(8-14-27)21-40(4)32-19-39-33(20-38-32)41-34(43)16-25-15-30(44-5)31(45-22(2)3)17-29(25)35(41)24-9-11-26(36)12-10-24;1-22(2)44-31-19-29-25(17-30(31)43-4)18-34(42)40(35(29)24-7-9-26(36)10-8-24)32-14-13-28(20-37-32)38(3)21-23-5-11-27(12-6-23)39-16-15-33(39)41;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/h9-12,15-17,19-20,24-25,29,37H,6-8,13-14,18,21-23H2,1-5H3;8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15,17,19-20,22-23,27,35,37H,6-8,13-14,16,18,21H2,1-5H3;7-10,13-14,17,19-20,22-23,27,35H,5-6,11-12,15-16,18,21H2,1-4H3;5-10,13,15-16,18-19,24,30,35H,11-12,14,17H2,1-4H3/t25?,29?,37-;24?,28?,36-;2*23?,27?,35-;19?,24?,30-/m00000/s1.
What are the key properties of (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 3108.99 g/mol, XLogP of 29.72, 48 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (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)-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-oxoazetidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(2-oxobutylamino)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 161270267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).