bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one

C223H275Cl6N23O24 — CID 158407615

IUPACbis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)C(=O)C2.[2H]C([2H])([2H])Oc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(CC3CCC(N4CCN(C)C(=O)C4)CC3)C([2H])([2H])[2H])nc1)C(=O)C2
InChIInChI=1S/C38H46ClN5O4.C38H48ClN5O4.C37H46ClN5O4.2C37H46ClN3O4.C36H43ClN2O4/c1-41-17-18-43(24-37(41)46)29-13-7-25(8-14-29)23-42(2)35-16-15-30(22-40-35)44-36(45)20-27-19-33(47-3)34(48-31-5-4-6-31)21-32(27)38(44)26-9-11-28(39)12-10-26;1-6-25(2)48-34-21-32-28(19-33(34)47-5)20-36(45)44(38(32)27-9-11-29(39)12-10-27)31-15-16-35(40-22-31)42(4)23-26-7-13-30(14-8-26)43-18-17-41(3)37(46)24-43;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)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;2*1-6-23(3)45-34-22-32-28(20-33(34)44-5)21-35(42)41(36(32)26-8-14-29(38)15-9-26)31-18-12-25(13-19-31)24(4)40(7-2)37(43)27-10-16-30(39)17-11-27;1-6-23(3)43-33-22-31-28(20-32(33)42-5)21-34(40)39(35(31)26-12-16-29(37)17-13-26)30-18-14-25(15-19-30)24(4)38(7-2)36(41)27-10-8-9-11-27/h9-12,15-16,19,21-22,25,29,31,38H,4-8,13-14,17-18,20,23-24H2,1-3H3;9-12,15-16,19,21-22,25-26,30,38H,6-8,13-14,17-18,20,23-24H2,1-5H3;8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;2*8-9,12-15,18-20,22-24,27,30,36H,6-7,10-11,16-17,21,39H2,1-5H3;12-20,22-24,27,35H,6-11,21H2,1-5H3/t25?,29?,38-;25-,26?,30?,38+;25?,29?,37-;2*23-,24?,27?,30?,36?;23-,24?,35?/m010111/s1/i;;4D3,5D3;;;
InChIKeyGYWYWYSTRCNKOY-WROAEJEOSA-N
MW3880.54 g/mol
LogP42.04
Rot. Bonds60

About bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one

bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one (PubChem CID 158407615) has the molecular formula C223H275Cl6N23O24 and a molecular weight of 3880.54 g/mol. Its IUPAC name is bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Namebis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one
PubChem CID158407615
Molecular FormulaC223H275Cl6N23O24
Molecular Weight3880.54 g/mol
Exact Mass3874.95
IUPAC Namebis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)C(=O)C2.[2H]C([2H])([2H])Oc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(CC3CCC(N4CCN(C)C(=O)C4)CC3)C([2H])([2H])[2H])nc1)C(=O)C2
InChIInChI=1S/C38H46ClN5O4.C38H48ClN5O4.C37H46ClN5O4.2C37H46ClN3O4.C36H43ClN2O4/c1-41-17-18-43(24-37(41)46)29-13-7-25(8-14-29)23-42(2)35-16-15-30(22-40-35)44-36(45)20-27-19-33(47-3)34(48-31-5-4-6-31)21-32(27)38(44)26-9-11-28(39)12-10-26;1-6-25(2)48-34-21-32-28(19-33(34)47-5)20-36(45)44(38(32)27-9-11-29(39)12-10-27)31-15-16-35(40-22-31)42(4)23-26-7-13-30(14-8-26)43-18-17-41(3)37(46)24-43;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)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;2*1-6-23(3)45-34-22-32-28(20-33(34)44-5)21-35(42)41(36(32)26-8-14-29(38)15-9-26)31-18-12-25(13-19-31)24(4)40(7-2)37(43)27-10-16-30(39)17-11-27;1-6-23(3)43-33-22-31-28(20-32(33)42-5)21-34(40)39(35(31)26-12-16-29(37)17-13-26)30-18-14-25(15-19-30)24(4)38(7-2)36(41)27-10-8-9-11-27/h9-12,15-16,19,21-22,25,29,31,38H,4-8,13-14,17-18,20,23-24H2,1-3H3;9-12,15-16,19,21-22,25-26,30,38H,6-8,13-14,17-18,20,23-24H2,1-5H3;8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;2*8-9,12-15,18-20,22-24,27,30,36H,6-7,10-11,16-17,21,39H2,1-5H3;12-20,22-24,27,35H,6-11,21H2,1-5H3/t25?,29?,38-;25-,26?,30?,38+;25?,29?,37-;2*23-,24?,27?,30?,36?;23-,24?,35?/m010111/s1/i;;4D3,5D3;;;
InChIKeyGYWYWYSTRCNKOY-WROAEJEOSA-N
XLogP42.04
TPSA464.63 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds60
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003880.54
LogP ≤ 542.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Analyze bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 67390040
7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 67390066
[(1S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-ethylcarbamic acid;cyclopentanamine
CID 90450153
(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
4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one
CID 58437602
N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-(cyclopentylmethyl)acetamide;ethane
CID 158216756
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
methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
CID 76786192
N-[(1S)-1-[4-[(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
CID 58437913
N-[(1R)-1-[4-[(1R)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylacetamide
CID 67390153
(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;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);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-propan-2-ylacetamide
CID 158725542
N-benzyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]acetamide
CID 58438026

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one (CID 158407615) is bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C(=O)C3CCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)C(=O)C2.[2H]C([2H])([2H])Oc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(CC3CCC(N4CCN(C)C(=O)C4)CC3)C([2H])([2H])[2H])nc1)C(=O)C2.
What is the InChIKey of bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one?
The InChIKey is GYWYWYSTRCNKOY-WROAEJEOSA-N. The full InChI is InChI=1S/C38H46ClN5O4.C38H48ClN5O4.C37H46ClN5O4.2C37H46ClN3O4.C36H43ClN2O4/c1-41-17-18-43(24-37(41)46)29-13-7-25(8-14-29)23-42(2)35-16-15-30(22-40-35)44-36(45)20-27-19-33(47-3)34(48-31-5-4-6-31)21-32(27)38(44)26-9-11-28(39)12-10-26;1-6-25(2)48-34-21-32-28(19-33(34)47-5)20-36(45)44(38(32)27-9-11-29(39)12-10-27)31-15-16-35(40-22-31)42(4)23-26-7-13-30(14-8-26)43-18-17-41(3)37(46)24-43;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)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;2*1-6-23(3)45-34-22-32-28(20-33(34)44-5)21-35(42)41(36(32)26-8-14-29(38)15-9-26)31-18-12-25(13-19-31)24(4)40(7-2)37(43)27-10-16-30(39)17-11-27;1-6-23(3)43-33-22-31-28(20-32(33)42-5)21-34(40)39(35(31)26-12-16-29(37)17-13-26)30-18-14-25(15-19-30)24(4)38(7-2)36(41)27-10-8-9-11-27/h9-12,15-16,19,21-22,25,29,31,38H,4-8,13-14,17-18,20,23-24H2,1-3H3;9-12,15-16,19,21-22,25-26,30,38H,6-8,13-14,17-18,20,23-24H2,1-5H3;8-11,14-15,18,20-21,24-25,29,37H,6-7,12-13,16-17,19,22-23H2,1-5H3;2*8-9,12-15,18-20,22-24,27,30,36H,6-7,10-11,16-17,21,39H2,1-5H3;12-20,22-24,27,35H,6-11,21H2,1-5H3/t25?,29?,38-;25-,26?,30?,38+;25?,29?,37-;2*23-,24?,27?,30?,36?;23-,24?,35?/m010111/s1/i;;4D3,5D3;;;.
What are the key properties of bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one?
bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one has a molecular weight of 3880.54 g/mol, XLogP of 42.04, 60 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclohexane-1-carboxamide);(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylcyclopentanecarboxamide;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-6-(trideuteriomethoxy)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158407615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).