2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one

C166H196Cl5N11O19S — CID 159194125

IUPAC2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC(C)C)C(C)=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@@H](O)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCSCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@@H](O)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClN3O4.C34H41ClN2O4.C33H39ClN2O4.C32H37ClN2O4.C32H37ClN2O3S/c1-6-22(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)37-29-15-17-38(18-16-29)24(4)40;1-8-22(4)41-32-19-30-27(17-31(32)40-7)18-33(39)37(34(30)26-9-13-28(35)14-10-26)29-15-11-25(12-16-29)23(5)36(24(6)38)20-21(2)3;1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)36(33(29)24-8-12-26(34)13-9-24)27-14-10-23(11-15-27)22(3)35-16-6-7-28(37)20-35;1-5-20(2)39-30-18-28-24(16-29(30)38-4)17-31(37)35(32(28)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-15-14-27(36)19-34;1-5-21(2)38-30-20-28-25(18-29(30)37-4)19-31(36)35(32(28)24-6-10-26(33)11-7-24)27-12-8-23(9-13-27)22(3)34-14-16-39-17-15-34/h7-14,19,21-23,29,35,37H,6,15-18,20H2,1-5H3;9-17,19,21-23,34H,8,18,20H2,1-7H3;8-15,17,19,21-22,28,33,37H,5-7,16,18,20H2,1-4H3;6-13,16,18,20-21,27,32,36H,5,14-15,17,19H2,1-4H3;6-13,18,20-22,32H,5,14-17,19H2,1-4H3/t22-,23?,35?;22-,23?,34?;21-,22?,28-,33?;20-,21?,27-,32?;21-,22?,32?/m11111/s1
InChIKeyKOLIAKZSAHPLSW-WLPBIGNESA-N
MW2858.78 g/mol
LogP35.01
Rot. Bonds43

About 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one

2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 159194125) has the molecular formula C166H196Cl5N11O19S and a molecular weight of 2858.78 g/mol. Its IUPAC name is 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID159194125
Molecular FormulaC166H196Cl5N11O19S
Molecular Weight2858.78 g/mol
Exact Mass2854.29
IUPAC Name2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC(C)C)C(C)=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@@H](O)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCSCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@@H](O)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C35H42ClN3O4.C34H41ClN2O4.C33H39ClN2O4.C32H37ClN2O4.C32H37ClN2O3S/c1-6-22(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)37-29-15-17-38(18-16-29)24(4)40;1-8-22(4)41-32-19-30-27(17-31(32)40-7)18-33(39)37(34(30)26-9-13-28(35)14-10-26)29-15-11-25(12-16-29)23(5)36(24(6)38)20-21(2)3;1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)36(33(29)24-8-12-26(34)13-9-24)27-14-10-23(11-15-27)22(3)35-16-6-7-28(37)20-35;1-5-20(2)39-30-18-28-24(16-29(30)38-4)17-31(37)35(32(28)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-15-14-27(36)19-34;1-5-21(2)38-30-20-28-25(18-29(30)37-4)19-31(36)35(32(28)24-6-10-26(33)11-7-24)27-12-8-23(9-13-27)22(3)34-14-16-39-17-15-34/h7-14,19,21-23,29,35,37H,6,15-18,20H2,1-5H3;9-17,19,21-23,34H,8,18,20H2,1-7H3;8-15,17,19,21-22,28,33,37H,5-7,16,18,20H2,1-4H3;6-13,16,18,20-21,27,32,36H,5,14-15,17,19H2,1-4H3;6-13,18,20-22,32H,5,14-17,19H2,1-4H3/t22-,23?,35?;22-,23?,34?;21-,22?,28-,33?;20-,21?,27-,32?;21-,22?,32?/m11111/s1
InChIKeyKOLIAKZSAHPLSW-WLPBIGNESA-N
XLogP35.01
TPSA296.68 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002858.78
LogP ≤ 535.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

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 58438263
N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-piperidin-4-ylacetamide
CID 67394007
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2,3-difluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 159014473
2-[4-[1-[(1-acetylpiperidin-4-yl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437668
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(2-hydroxyethylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437679
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437721
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437780
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437833
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438137
4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]-N-[(1R,2S)-2-hydroxycyclopentyl]cyclohexane-1-carboxamide
CID 58438236
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 58438242
7-Butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 67389837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one (CID 159194125) is 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC(C)C)C(C)=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@@H](O)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCSCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@@H](O)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is KOLIAKZSAHPLSW-WLPBIGNESA-N. The full InChI is InChI=1S/C35H42ClN3O4.C34H41ClN2O4.C33H39ClN2O4.C32H37ClN2O4.C32H37ClN2O3S/c1-6-22(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)37-29-15-17-38(18-16-29)24(4)40;1-8-22(4)41-32-19-30-27(17-31(32)40-7)18-33(39)37(34(30)26-9-13-28(35)14-10-26)29-15-11-25(12-16-29)23(5)36(24(6)38)20-21(2)3;1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)36(33(29)24-8-12-26(34)13-9-24)27-14-10-23(11-15-27)22(3)35-16-6-7-28(37)20-35;1-5-20(2)39-30-18-28-24(16-29(30)38-4)17-31(37)35(32(28)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-15-14-27(36)19-34;1-5-21(2)38-30-20-28-25(18-29(30)37-4)19-31(36)35(32(28)24-6-10-26(33)11-7-24)27-12-8-23(9-13-27)22(3)34-14-16-39-17-15-34/h7-14,19,21-23,29,35,37H,6,15-18,20H2,1-5H3;9-17,19,21-23,34H,8,18,20H2,1-7H3;8-15,17,19,21-22,28,33,37H,5-7,16,18,20H2,1-4H3;6-13,16,18,20-21,27,32,36H,5,14-15,17,19H2,1-4H3;6-13,18,20-22,32H,5,14-17,19H2,1-4H3/t22-,23?,35?;22-,23?,34?;21-,22?,28-,33?;20-,21?,27-,32?;21-,22?,32?/m11111/s1.
What are the key properties of 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one?
2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 2858.78 g/mol, XLogP of 35.01, 43 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1-acetylpiperidin-4-yl)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-[(3R)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3R)-3-hydroxypyrrolidin-1-yl]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-(2-methylpropyl)acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1-thiomorpholin-4-ylethyl)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 159194125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).