7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide

C186H232Cl5N15O20 — CID 158368490

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide
SMILESCCC(=O)N1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NC(=O)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)CC(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/2C38H48ClN3O4.2C37H46ClN3O4.C36H44ClN3O4/c1-7-25(4)46-35-22-33-28(20-34(35)45-6)21-36(43)42(37(33)27-10-12-29(39)13-11-27)32-18-16-31(17-19-32)41(5)23-26-8-14-30(15-9-26)40-38(44)24(2)3;1-7-26(4)46-35-23-33-29(21-34(35)45-6)22-37(44)42(38(33)28-8-10-30(39)11-9-28)32-14-12-31(13-15-32)40(5)24-27-16-18-41(19-17-27)36(43)20-25(2)3;1-7-25(4)45-34-22-32-28(20-33(34)44-6)21-35(42)41(36(32)27-8-10-29(38)11-9-27)31-14-12-30(13-15-31)39(5)23-26-16-18-40(19-17-26)37(43)24(2)3;1-6-24(3)45-34-22-32-27(20-33(34)44-5)21-36(43)41(37(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)40(4)23-25-8-14-29(15-9-25)39-35(42)7-2;1-6-24(3)44-33-22-31-27(20-32(33)43-5)21-35(42)40(36(31)26-8-10-28(37)11-9-26)30-14-12-29(13-15-30)38(4)23-25-16-18-39(19-17-25)34(41)7-2/h10-13,16-20,22,24-26,30,37H,7-9,14-15,21,23H2,1-6H3,(H,40,44);8-15,21,23,25-27,38H,7,16-20,22,24H2,1-6H3;8-15,20,22,24-26,36H,7,16-19,21,23H2,1-6H3;10-13,16-20,22,24-25,29,37H,6-9,14-15,21,23H2,1-5H3,(H,39,42);8-15,20,22,24-25,36H,6-7,16-19,21,23H2,1-5H3/t25-,26?,30?,37?;26-,38?;25-,36?;24-,25?,29?,37?;24-,36?/m11111/s1
InChIKeyGUHYBIPMINCAPH-OJOYDGMNSA-N
MW3175.25 g/mol
LogP38.45
Rot. Bonds53

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide (PubChem CID 158368490) has the molecular formula C186H232Cl5N15O20 and a molecular weight of 3175.25 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide
PubChem CID158368490
Molecular FormulaC186H232Cl5N15O20
Molecular Weight3175.25 g/mol
Exact Mass3170.60
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide
SMILESCCC(=O)N1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NC(=O)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)CC(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/2C38H48ClN3O4.2C37H46ClN3O4.C36H44ClN3O4/c1-7-25(4)46-35-22-33-28(20-34(35)45-6)21-36(43)42(37(33)27-10-12-29(39)13-11-27)32-18-16-31(17-19-32)41(5)23-26-8-14-30(15-9-26)40-38(44)24(2)3;1-7-26(4)46-35-23-33-29(21-34(35)45-6)22-37(44)42(38(33)28-8-10-30(39)11-9-28)32-14-12-31(13-15-32)40(5)24-27-16-18-41(19-17-27)36(43)20-25(2)3;1-7-25(4)45-34-22-32-28(20-33(34)44-6)21-35(42)41(36(32)27-8-10-29(38)11-9-27)31-14-12-30(13-15-31)39(5)23-26-16-18-40(19-17-26)37(43)24(2)3;1-6-24(3)45-34-22-32-27(20-33(34)44-5)21-36(43)41(37(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)40(4)23-25-8-14-29(15-9-25)39-35(42)7-2;1-6-24(3)44-33-22-31-27(20-32(33)43-5)21-35(42)40(36(31)26-8-10-28(37)11-9-26)30-14-12-29(13-15-30)38(4)23-25-16-18-39(19-17-25)34(41)7-2/h10-13,16-20,22,24-26,30,37H,7-9,14-15,21,23H2,1-6H3,(H,40,44);8-15,21,23,25-27,38H,7,16-20,22,24H2,1-6H3;8-15,20,22,24-26,36H,7,16-19,21,23H2,1-6H3;10-13,16-20,22,24-25,29,37H,6-9,14-15,21,23H2,1-5H3,(H,39,42);8-15,20,22,24-25,36H,6-7,16-19,21,23H2,1-5H3/t25-,26?,30?,37?;26-,38?;25-,36?;24-,25?,29?,37?;24-,36?/m11111/s1
InChIKeyGUHYBIPMINCAPH-OJOYDGMNSA-N
XLogP38.45
TPSA329.18 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds53
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003175.25
LogP ≤ 538.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

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-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide 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

Nvp-cgm097
CID 53240420
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 53262603
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437598
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437650
2-[4-[(4-aminocyclohexyl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438092
N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
CID 58438175
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438199
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438247
(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438322
Nvp-cfc218
CID 67389741
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 67390247
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 67390297

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide (CID 158368490) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide is CCC(=O)N1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CCC(=O)NC1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(NC(=O)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(=O)CC(C)C)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide?
The InChIKey is GUHYBIPMINCAPH-OJOYDGMNSA-N. The full InChI is InChI=1S/2C38H48ClN3O4.2C37H46ClN3O4.C36H44ClN3O4/c1-7-25(4)46-35-22-33-28(20-34(35)45-6)21-36(43)42(37(33)27-10-12-29(39)13-11-27)32-18-16-31(17-19-32)41(5)23-26-8-14-30(15-9-26)40-38(44)24(2)3;1-7-26(4)46-35-23-33-29(21-34(35)45-6)22-37(44)42(38(33)28-8-10-30(39)11-9-28)32-14-12-31(13-15-32)40(5)24-27-16-18-41(19-17-27)36(43)20-25(2)3;1-7-25(4)45-34-22-32-28(20-33(34)44-6)21-35(42)41(36(32)27-8-10-29(38)11-9-27)31-14-12-30(13-15-31)39(5)23-26-16-18-40(19-17-26)37(43)24(2)3;1-6-24(3)45-34-22-32-27(20-33(34)44-5)21-36(43)41(37(32)26-10-12-28(38)13-11-26)31-18-16-30(17-19-31)40(4)23-25-8-14-29(15-9-25)39-35(42)7-2;1-6-24(3)44-33-22-31-27(20-32(33)43-5)21-35(42)40(36(31)26-8-10-28(37)11-9-26)30-14-12-29(13-15-30)38(4)23-25-16-18-39(19-17-25)34(41)7-2/h10-13,16-20,22,24-26,30,37H,7-9,14-15,21,23H2,1-6H3,(H,40,44);8-15,21,23,25-27,38H,7,16-20,22,24H2,1-6H3;8-15,20,22,24-26,36H,7,16-19,21,23H2,1-6H3;10-13,16-20,22,24-25,29,37H,6-9,14-15,21,23H2,1-5H3,(H,39,42);8-15,20,22,24-25,36H,6-7,16-19,21,23H2,1-5H3/t25-,26?,30?,37?;26-,38?;25-,36?;24-,25?,29?,37?;24-,36?/m11111/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide has a molecular weight of 3175.25 g/mol, XLogP of 38.45, 53 rotatable bonds, 2 hydrogen bond donors, and 25 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-[[1-(3-methylbutanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-propanoylpiperidin-4-yl)methyl]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]-2-methylpropanamide;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]propanamide is sourced from PubChem (CID 158368490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).