(1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide

C166H184Cl5FN18O16 — CID 160647017

IUPAC(1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccnc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncn3)cc1)C2c1ccc(Cl)cc1.CNC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N)CC3)cn1)C(=O)C2
InChIInChI=1S/C36H45ClN4O4.C33H33ClFN3O3.C33H34ClN3O3.C32H39ClN4O3.C32H33ClN4O3/c1-23(2)45-33-20-31-26(18-32(33)44-5)19-35(43)41(36(31)25-8-10-27(37)11-9-25)30-16-14-29(15-17-30)40(4)22-24-6-12-28(13-7-24)39-21-34(42)38-3;1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35;1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23;1-20(2)40-29-17-27-23(15-28(29)39-4)16-31(38)37(32(27)22-7-9-24(33)10-8-22)30-14-13-26(18-35-30)36(3)19-21-5-11-25(34)12-6-21;1-5-21(2)40-30-18-28-23(16-29(30)39-4)17-31(38)37(32(28)22-6-8-24(33)9-7-22)27-12-10-26(11-13-27)36(3)19-25-14-15-34-20-35-25/h8-11,14-18,20,23-24,28,36,39H,6-7,12-13,19,21-22H2,1-5H3,(H,38,42);6-16,18-19,21,33H,5,17,20H2,1-4H3;6-17,19-20,22,33H,5,18,21H2,1-4H3;7-10,13-15,17-18,20-21,25,32H,5-6,11-12,16,19,34H2,1-4H3;6-16,18,20-21,32H,5,17,19H2,1-4H3/t24?,28?,36-;21-,33?;22-,33?;21?,25?,32-;21-,32?/m01101/s1
InChIKeyRJXLMWKRWQYVSX-NNEOOQRXSA-N
MW2883.67 g/mol
LogP33.55
Rot. Bonds46

About (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide

(1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide (PubChem CID 160647017) has the molecular formula C166H184Cl5FN18O16 and a molecular weight of 2883.67 g/mol. Its IUPAC name is (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name(1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide
PubChem CID160647017
Molecular FormulaC166H184Cl5FN18O16
Molecular Weight2883.67 g/mol
Exact Mass2879.26
IUPAC Name(1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccnc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncn3)cc1)C2c1ccc(Cl)cc1.CNC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N)CC3)cn1)C(=O)C2
InChIInChI=1S/C36H45ClN4O4.C33H33ClFN3O3.C33H34ClN3O3.C32H39ClN4O3.C32H33ClN4O3/c1-23(2)45-33-20-31-26(18-32(33)44-5)19-35(43)41(36(31)25-8-10-27(37)11-9-25)30-16-14-29(15-17-30)40(4)22-24-6-12-28(13-7-24)39-21-34(42)38-3;1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35;1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23;1-20(2)40-29-17-27-23(15-28(29)39-4)16-31(38)37(32(27)22-7-9-24(33)10-8-22)30-14-13-26(18-35-30)36(3)19-21-5-11-25(34)12-6-21;1-5-21(2)40-30-18-28-23(16-29(30)39-4)17-31(38)37(32(28)22-6-8-24(33)9-7-22)27-12-10-26(11-13-27)36(3)19-25-14-15-34-20-35-25/h8-11,14-18,20,23-24,28,36,39H,6-7,12-13,19,21-22H2,1-5H3,(H,38,42);6-16,18-19,21,33H,5,17,20H2,1-4H3;6-17,19-20,22,33H,5,18,21H2,1-4H3;7-10,13-15,17-18,20-21,25,32H,5-6,11-12,16,19,34H2,1-4H3;6-16,18,20-21,32H,5,17,19H2,1-4H3/t24?,28?,36-;21-,33?;22-,33?;21?,25?,32-;21-,32?/m01101/s1
InChIKeyRJXLMWKRWQYVSX-NNEOOQRXSA-N
XLogP33.55
TPSA341.65 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002883.67
LogP ≤ 533.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437582
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437683
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437687
(1S)-1-(4-chlorophenyl)-2-[6-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438170
(S)-1-(4-Chloro-phenyl)-7-isopropoxy-6-methoxy-2-(5-{methyl-[4-(3-methyl-4-oxo-imidazolidin-1-yl)-trans-cyclohexylmethyl]-amino}-pyridin-2-yl)-1,4-dihydro-2H-isoquinolin-3-one
CID 58437605
(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437731
(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 58437879
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(4-oxo-3-propan-2-ylimidazolidin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438077
2-{4-[({6-[(S)-1-(4-Chloro-phenyl)-7-isopropoxy-6-methoxy-3-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-yl}-methyl-amino)-methyl]-trans-cyclohexylamino}-N-methyl-acetamide
CID 58438208
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 67390280
(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438127
1-(4-Chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 76786266

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide?
The IUPAC name of (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide (CID 160647017) is (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide.
What is the SMILES notation for (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide?
The canonical SMILES for (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccnc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncn3)cc1)C2c1ccc(Cl)cc1.CNC(=O)CNC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N)CC3)cn1)C(=O)C2.
What is the InChIKey of (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide?
The InChIKey is RJXLMWKRWQYVSX-NNEOOQRXSA-N. The full InChI is InChI=1S/C36H45ClN4O4.C33H33ClFN3O3.C33H34ClN3O3.C32H39ClN4O3.C32H33ClN4O3/c1-23(2)45-33-20-31-26(18-32(33)44-5)19-35(43)41(36(31)25-8-10-27(37)11-9-25)30-16-14-29(15-17-30)40(4)22-24-6-12-28(13-7-24)39-21-34(42)38-3;1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35;1-5-22(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-10-26(34)11-9-24)28-14-12-27(13-15-28)36(3)21-23-7-6-16-35-20-23;1-20(2)40-29-17-27-23(15-28(29)39-4)16-31(38)37(32(27)22-7-9-24(33)10-8-22)30-14-13-26(18-35-30)36(3)19-21-5-11-25(34)12-6-21;1-5-21(2)40-30-18-28-23(16-29(30)39-4)17-31(38)37(32(28)22-6-8-24(33)9-7-22)27-12-10-26(11-13-27)36(3)19-25-14-15-34-20-35-25/h8-11,14-18,20,23-24,28,36,39H,6-7,12-13,19,21-22H2,1-5H3,(H,38,42);6-16,18-19,21,33H,5,17,20H2,1-4H3;6-17,19-20,22,33H,5,18,21H2,1-4H3;7-10,13-15,17-18,20-21,25,32H,5-6,11-12,16,19,34H2,1-4H3;6-16,18,20-21,32H,5,17,19H2,1-4H3/t24?,28?,36-;21-,33?;22-,33?;21?,25?,32-;21-,32?/m01101/s1.
What are the key properties of (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide?
(1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide has a molecular weight of 2883.67 g/mol, XLogP of 33.55, 46 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[5-[(4-aminocyclohexyl)methyl-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-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyrimidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]-N-methylacetamide is sourced from PubChem (CID 160647017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).