2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

C173H214Cl5N15O18S — CID 157121388

IUPAC2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCNC1CCC(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(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCCN(C)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(S(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C36H46ClN3O3.C35H42ClN3O4.C34H42ClN3O5S.2C34H42ClN3O3/c1-6-24(3)43-34-22-32-27(20-33(34)42-5)21-35(41)40(36(32)26-10-12-28(37)13-11-26)31-18-16-30(17-19-31)39(4)23-25-8-14-29(15-9-25)38-7-2;1-6-23(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-9-28(36)10-8-26)30-13-11-29(12-14-30)37(4)22-25-15-17-38(18-16-25)24(3)40;1-6-23(2)43-32-21-30-26(19-31(32)42-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)36(3)22-24-15-17-37(18-16-24)44(5,40)41;1-6-23(2)41-32-20-30-26(18-31(32)40-5)19-33(39)38(34(30)25-9-11-27(35)12-10-25)29-15-13-28(14-16-29)37(4)22-24-8-7-17-36(3)21-24;1-5-22(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-8-10-26(35)11-9-24)29-16-14-28(15-17-29)37(3)21-23-6-12-27(36)13-7-23/h10-13,16-20,22,24-25,29,36,38H,6-9,14-15,21,23H2,1-5H3;7-14,19,21,23,25,35H,6,15-18,20,22H2,1-5H3;7-14,19,21,23-24,34H,6,15-18,20,22H2,1-5H3;9-16,18,20,23-24,34H,6-8,17,19,21-22H2,1-5H3;8-11,14-18,20,22-23,27,34H,5-7,12-13,19,21,36H2,1-4H3/t24-,25?,29?,36?;23-,35?;23-,34?;23-,24?,34?;22-,23?,27?,34?/m11111/s1
InChIKeyAHZYCJIIOLSBNY-ZMZGHLMESA-N
MW3001.03 g/mol
LogP35.16
Rot. Bonds48

About 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 157121388) has the molecular formula C173H214Cl5N15O18S and a molecular weight of 3001.03 g/mol. Its IUPAC name is 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID157121388
Molecular FormulaC173H214Cl5N15O18S
Molecular Weight3001.03 g/mol
Exact Mass2996.45
IUPAC Name2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCNC1CCC(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(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCCN(C)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(S(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C36H46ClN3O3.C35H42ClN3O4.C34H42ClN3O5S.2C34H42ClN3O3/c1-6-24(3)43-34-22-32-27(20-33(34)42-5)21-35(41)40(36(32)26-10-12-28(37)13-11-26)31-18-16-30(17-19-31)39(4)23-25-8-14-29(15-9-25)38-7-2;1-6-23(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-9-28(36)10-8-26)30-13-11-29(12-14-30)37(4)22-25-15-17-38(18-16-25)24(3)40;1-6-23(2)43-32-21-30-26(19-31(32)42-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)36(3)22-24-15-17-37(18-16-24)44(5,40)41;1-6-23(2)41-32-20-30-26(18-31(32)40-5)19-33(39)38(34(30)25-9-11-27(35)12-10-25)29-15-13-28(14-16-29)37(4)22-24-8-7-17-36(3)21-24;1-5-22(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-8-10-26(35)11-9-24)29-16-14-28(15-17-29)37(3)21-23-6-12-27(36)13-7-23/h10-13,16-20,22,24-25,29,36,38H,6-9,14-15,21,23H2,1-5H3;7-14,19,21,23,25,35H,6,15-18,20,22H2,1-5H3;7-14,19,21,23-24,34H,6,15-18,20,22H2,1-5H3;9-16,18,20,23-24,34H,6-8,17,19,21-22H2,1-5H3;8-11,14-18,20,22-23,27,34H,5-7,12-13,19,21,36H2,1-4H3/t24-,25?,29?,36?;23-,35?;23-,34?;23-,24?,34?;22-,23?,27?,34?/m11111/s1
InChIKeyAHZYCJIIOLSBNY-ZMZGHLMESA-N
XLogP35.16
TPSA309.03 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003001.03
LogP ≤ 535.16
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-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one 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-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437598
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
(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
7-((R)-sec-Butoxy)-1-(4-chloro-phenyl)-2-{4-[(trans-4-ethylamino-cyclohexylmethyl)-methyl-amino]-phenyl}-6-methoxy-1,4-dihydro-2H-isoquinolin-3-one
CID 58437627
1-acetyl-N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-ethylpiperidine-4-carboxamide
CID 58437629
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
CID 58437663
2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437782

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 157121388) is 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is CCNC1CCC(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(N)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCCN(C)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCN(S(C)(=O)=O)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is AHZYCJIIOLSBNY-ZMZGHLMESA-N. The full InChI is InChI=1S/C36H46ClN3O3.C35H42ClN3O4.C34H42ClN3O5S.2C34H42ClN3O3/c1-6-24(3)43-34-22-32-27(20-33(34)42-5)21-35(41)40(36(32)26-10-12-28(37)13-11-26)31-18-16-30(17-19-31)39(4)23-25-8-14-29(15-9-25)38-7-2;1-6-23(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-9-28(36)10-8-26)30-13-11-29(12-14-30)37(4)22-25-15-17-38(18-16-25)24(3)40;1-6-23(2)43-32-21-30-26(19-31(32)42-4)20-33(39)38(34(30)25-7-9-27(35)10-8-25)29-13-11-28(12-14-29)36(3)22-24-15-17-37(18-16-24)44(5,40)41;1-6-23(2)41-32-20-30-26(18-31(32)40-5)19-33(39)38(34(30)25-9-11-27(35)12-10-25)29-15-13-28(14-16-29)37(4)22-24-8-7-17-36(3)21-24;1-5-22(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-8-10-26(35)11-9-24)29-16-14-28(15-17-29)37(3)21-23-6-12-27(36)13-7-23/h10-13,16-20,22,24-25,29,36,38H,6-9,14-15,21,23H2,1-5H3;7-14,19,21,23,25,35H,6,15-18,20,22H2,1-5H3;7-14,19,21,23-24,34H,6,15-18,20,22H2,1-5H3;9-16,18,20,23-24,34H,6-8,17,19,21-22H2,1-5H3;8-11,14-18,20,22-23,27,34H,5-7,12-13,19,21,36H2,1-4H3/t24-,25?,29?,36?;23-,35?;23-,34?;23-,24?,34?;22-,23?,27?,34?/m11111/s1.
What are the key properties of 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 3001.03 g/mol, XLogP of 35.16, 48 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-acetylpiperidin-4-yl)methyl-methylamino]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[4-[(4-aminocyclohexyl)methyl-methylamino]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-[[4-(ethylamino)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 157121388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).