2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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

C168H201Cl5F2N16O17 — CID 159980441

IUPAC2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C(C)=O)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2.COc1cc2c(cc1OCC(F)F)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C37H48ClN3O3.C36H43ClN2O4.C35H43ClN6O4.C34H42ClN3O3.C26H25ClF2N2O3/c1-8-24(2)44-35-23-33-28(21-34(35)43-7)22-36(42)41(37(33)27-9-13-29(38)14-10-27)32-15-11-26(12-16-32)25(3)40(6)31-19-17-30(18-20-31)39(4)5;1-6-23(2)43-34-22-32-28(20-33(34)42-5)21-35(41)39(36(32)27-12-16-29(37)17-13-27)31-18-14-26(15-19-31)24(3)38(25(4)40)30-10-8-7-9-11-30;1-22(2)46-30-16-28-25(14-29(30)45-5)15-33(43)42(35(28)24-8-10-26(36)11-9-24)32-18-37-31(17-38-32)39(3)19-23-6-12-27(13-7-23)41-20-34(44)40(4)21-41;1-5-21(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-6-10-26(35)11-7-24)29-16-8-23(9-17-29)22(3)37-28-14-12-27(36)13-15-28;1-30(2)19-8-10-20(11-9-19)31-25(32)13-17-12-22(33-3)23(34-15-24(28)29)14-21(17)26(31)16-4-6-18(27)7-5-16/h9-16,21,23-25,30-31,37H,8,17-20,22H2,1-7H3;12-20,22-24,30,36H,6-11,21H2,1-5H3;8-11,14,16-18,22-23,27,35H,6-7,12-13,15,19-21H2,1-5H3;6-11,16-18,20-22,27-28,34,37H,5,12-15,19,36H2,1-4H3;4-12,14,24,26H,13,15H2,1-3H3/t24-,25?,30?,31?,37?;23-,24?,36?;;21-,22?,27?,28?,34?;/m11.1./s1
InChIKeyOFRSBCBBQWHGMU-XPUYOEKGSA-N
MW2931.81 g/mol
LogP34.71
Rot. Bonds44

About 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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

2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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 (PubChem CID 159980441) has the molecular formula C168H201Cl5F2N16O17 and a molecular weight of 2931.81 g/mol. Its IUPAC name is 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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.

Molecular Properties

Compound Name2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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
PubChem CID159980441
Molecular FormulaC168H201Cl5F2N16O17
Molecular Weight2931.81 g/mol
Exact Mass2927.38
IUPAC Name2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C(C)=O)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2.COc1cc2c(cc1OCC(F)F)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C37H48ClN3O3.C36H43ClN2O4.C35H43ClN6O4.C34H42ClN3O3.C26H25ClF2N2O3/c1-8-24(2)44-35-23-33-28(21-34(35)43-7)22-36(42)41(37(33)27-9-13-29(38)14-10-27)32-15-11-26(12-16-32)25(3)40(6)31-19-17-30(18-20-31)39(4)5;1-6-23(2)43-34-22-32-28(20-33(34)42-5)21-35(41)39(36(32)27-12-16-29(37)17-13-27)31-18-14-26(15-19-31)24(3)38(25(4)40)30-10-8-7-9-11-30;1-22(2)46-30-16-28-25(14-29(30)45-5)15-33(43)42(35(28)24-8-10-26(36)11-9-24)32-18-37-31(17-38-32)39(3)19-23-6-12-27(13-7-23)41-20-34(44)40(4)21-41;1-5-21(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-6-10-26(35)11-7-24)29-16-8-23(9-17-29)22(3)37-28-14-12-27(36)13-15-28;1-30(2)19-8-10-20(11-9-19)31-25(32)13-17-12-22(33-3)23(34-15-24(28)29)14-21(17)26(31)16-4-6-18(27)7-5-16/h9-16,21,23-25,30-31,37H,8,17-20,22H2,1-7H3;12-20,22-24,30,36H,6-11,21H2,1-5H3;8-11,14,16-18,22-23,27,35H,6-7,12-13,15,19-21H2,1-5H3;6-11,16-18,20-22,27-28,34,37H,5,12-15,19,36H2,1-4H3;4-12,14,24,26H,13,15H2,1-3H3/t24-,25?,30?,31?,37?;23-,24?,36?;;21-,22?,27?,28?,34?;/m11.1./s1
InChIKeyOFRSBCBBQWHGMU-XPUYOEKGSA-N
XLogP34.71
TPSA314.50 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds44
Heavy Atoms208
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002931.81
LogP ≤ 534.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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?
The IUPAC name of 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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 (CID 159980441) is 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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.
What is the SMILES notation for 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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?
The canonical SMILES for 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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 is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C(C)=O)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCC(N)CC3)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2.COc1cc2c(cc1OCC(F)F)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.
What is the InChIKey of 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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?
The InChIKey is OFRSBCBBQWHGMU-XPUYOEKGSA-N. The full InChI is InChI=1S/C37H48ClN3O3.C36H43ClN2O4.C35H43ClN6O4.C34H42ClN3O3.C26H25ClF2N2O3/c1-8-24(2)44-35-23-33-28(21-34(35)43-7)22-36(42)41(37(33)27-9-13-29(38)14-10-27)32-15-11-26(12-16-32)25(3)40(6)31-19-17-30(18-20-31)39(4)5;1-6-23(2)43-34-22-32-28(20-33(34)42-5)21-35(41)39(36(32)27-12-16-29(37)17-13-27)31-18-14-26(15-19-31)24(3)38(25(4)40)30-10-8-7-9-11-30;1-22(2)46-30-16-28-25(14-29(30)45-5)15-33(43)42(35(28)24-8-10-26(36)11-9-24)32-18-37-31(17-38-32)39(3)19-23-6-12-27(13-7-23)41-20-34(44)40(4)21-41;1-5-21(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-6-10-26(35)11-7-24)29-16-8-23(9-17-29)22(3)37-28-14-12-27(36)13-15-28;1-30(2)19-8-10-20(11-9-19)31-25(32)13-17-12-22(33-3)23(34-15-24(28)29)14-21(17)26(31)16-4-6-18(27)7-5-16/h9-16,21,23-25,30-31,37H,8,17-20,22H2,1-7H3;12-20,22-24,30,36H,6-11,21H2,1-5H3;8-11,14,16-18,22-23,27,35H,6-7,12-13,15,19-21H2,1-5H3;6-11,16-18,20-22,27-28,34,37H,5,12-15,19,36H2,1-4H3;4-12,14,24,26H,13,15H2,1-3H3/t24-,25?,30?,31?,37?;23-,24?,36?;;21-,22?,27?,28?,34?;/m11.1./s1.
What are the key properties of 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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?
2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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 has a molecular weight of 2931.81 g/mol, XLogP of 34.71, 44 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(4-aminocyclohexyl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[[4-(dimethylamino)cyclohexyl]-methylamino]ethyl]phenyl]-6-methoxy-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-cyclohexylacetamide;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;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 is sourced from PubChem (CID 159980441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).