2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide

C179H222Cl5N15O18 — CID 157166225

IUPAC2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C(C)=O)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(NC(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H48ClN3O4.C37H48ClN3O3.C35H42ClN3O4.C35H44ClN3O3.C34H40ClN3O4/c1-8-24(2)46-36-23-34-29(21-35(36)45-7)22-37(44)42(38(34)28-9-13-30(39)14-10-28)33-15-11-27(12-16-33)25(3)41(26(4)43)32-19-17-31(18-20-32)40(5)6;1-8-25(4)44-35-23-33-29(21-34(35)43-7)22-36(42)41(37(33)28-9-13-30(38)14-10-28)32-15-11-27(12-16-32)26(5)40-19-17-31(18-20-40)39(6)24(2)3;1-6-22(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-11-28(36)12-8-26)30-13-9-25(10-14-30)23(3)38-17-15-29(16-18-38)37-24(4)40;1-7-23(2)42-33-22-31-27(20-32(33)41-6)21-34(40)39(35(31)26-8-12-28(36)13-9-26)30-14-10-25(11-15-30)24(3)38-18-16-29(17-19-38)37(4)5;1-6-22(2)42-32-21-30-27(19-31(32)41-5)20-33(40)38(34(30)26-7-11-28(35)12-8-26)29-13-9-25(10-14-29)23(3)36-15-17-37(18-16-36)24(4)39/h9-16,21,23-25,31-32,38H,8,17-20,22H2,1-7H3;9-16,21,23-26,31,37H,8,17-20,22H2,1-7H3;7-14,19,21-23,29,35H,6,15-18,20H2,1-5H3,(H,37,40);8-15,20,22-24,29,35H,7,16-19,21H2,1-6H3;7-14,19,21-23,34H,6,15-18,20H2,1-5H3/t24-,25?,31?,32?,38?;25-,26?,37?;22-,23?,35?;23-,24?,35?;22-,23?,34?/m11111/s1
InChIKeyAMYDYPAGWZZYAY-AXIGTUOVSA-N
MW3049.10 g/mol
LogP36.64
Rot. Bonds46

About 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide

2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide (PubChem CID 157166225) has the molecular formula C179H222Cl5N15O18 and a molecular weight of 3049.10 g/mol. Its IUPAC name is 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide
PubChem CID157166225
Molecular FormulaC179H222Cl5N15O18
Molecular Weight3049.10 g/mol
Exact Mass3044.54
IUPAC Name2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C(C)=O)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(NC(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C38H48ClN3O4.C37H48ClN3O3.C35H42ClN3O4.C35H44ClN3O3.C34H40ClN3O4/c1-8-24(2)46-36-23-34-29(21-35(36)45-7)22-37(44)42(38(34)28-9-13-30(39)14-10-28)33-15-11-27(12-16-33)25(3)41(26(4)43)32-19-17-31(18-20-32)40(5)6;1-8-25(4)44-35-23-33-29(21-34(35)43-7)22-36(42)41(37(33)28-9-13-30(38)14-10-28)32-15-11-27(12-16-32)26(5)40-19-17-31(18-20-40)39(6)24(2)3;1-6-22(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-11-28(36)12-8-26)30-13-9-25(10-14-30)23(3)38-17-15-29(16-18-38)37-24(4)40;1-7-23(2)42-33-22-31-27(20-32(33)41-6)21-34(40)39(35(31)26-8-12-28(36)13-9-26)30-14-10-25(11-15-30)24(3)38-18-16-29(17-19-38)37(4)5;1-6-22(2)42-32-21-30-27(19-31(32)41-5)20-33(40)38(34(30)26-7-11-28(35)12-8-26)29-13-9-25(10-14-29)23(3)36-15-17-37(18-16-36)24(4)39/h9-16,21,23-25,31-32,38H,8,17-20,22H2,1-7H3;9-16,21,23-26,31,37H,8,17-20,22H2,1-7H3;7-14,19,21-23,29,35H,6,15-18,20H2,1-5H3,(H,37,40);8-15,20,22-24,29,35H,7,16-19,21H2,1-6H3;7-14,19,21-23,34H,6,15-18,20H2,1-5H3/t24-,25?,31?,32?,38?;25-,26?,37?;22-,23?,35?;23-,24?,35?;22-,23?,34?/m11111/s1
InChIKeyAMYDYPAGWZZYAY-AXIGTUOVSA-N
XLogP36.64
TPSA286.25 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds46
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003049.10
LogP ≤ 536.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Analyze 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide with MolForge

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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 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide (CID 157166225) is 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C(C)=O)C3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(N(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC(NC(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide?
The InChIKey is AMYDYPAGWZZYAY-AXIGTUOVSA-N. The full InChI is InChI=1S/C38H48ClN3O4.C37H48ClN3O3.C35H42ClN3O4.C35H44ClN3O3.C34H40ClN3O4/c1-8-24(2)46-36-23-34-29(21-35(36)45-7)22-37(44)42(38(34)28-9-13-30(39)14-10-28)33-15-11-27(12-16-33)25(3)41(26(4)43)32-19-17-31(18-20-32)40(5)6;1-8-25(4)44-35-23-33-29(21-34(35)43-7)22-36(42)41(37(33)28-9-13-30(38)14-10-28)32-15-11-27(12-16-32)26(5)40-19-17-31(18-20-40)39(6)24(2)3;1-6-22(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-11-28(36)12-8-26)30-13-9-25(10-14-30)23(3)38-17-15-29(16-18-38)37-24(4)40;1-7-23(2)42-33-22-31-27(20-32(33)41-6)21-34(40)39(35(31)26-8-12-28(36)13-9-26)30-14-10-25(11-15-30)24(3)38-18-16-29(17-19-38)37(4)5;1-6-22(2)42-32-21-30-27(19-31(32)41-5)20-33(40)38(34(30)26-7-11-28(35)12-8-26)29-13-9-25(10-14-29)23(3)36-15-17-37(18-16-36)24(4)39/h9-16,21,23-25,31-32,38H,8,17-20,22H2,1-7H3;9-16,21,23-26,31,37H,8,17-20,22H2,1-7H3;7-14,19,21-23,29,35H,6,15-18,20H2,1-5H3,(H,37,40);8-15,20,22-24,29,35H,7,16-19,21H2,1-6H3;7-14,19,21-23,34H,6,15-18,20H2,1-5H3/t24-,25?,31?,32?,38?;25-,26?,37?;22-,23?,35?;23-,24?,35?;22-,23?,34?/m11111/s1.
What are the key properties of 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide?
2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide has a molecular weight of 3049.10 g/mol, XLogP of 36.64, 46 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-acetylpiperazin-1-yl)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)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-[4-[methyl(propan-2-yl)amino]piperidin-1-yl]ethyl]phenyl]-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-[4-(dimethylamino)cyclohexyl]acetamide;N-[1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 157166225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).