7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one

C152H160Cl5N11O21 — CID 159171071

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCC(=O)c1ccc(N2C(=O)Cc3cc(OC)c(O[C@H](C)CC)cc3C2c2ccc(Cl)cc2)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-c3c(C)n[nH]c3C)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)CC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCC3=O)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H36ClN3O6.C31H32ClN3O3.C30H33ClN2O4.C29H29ClN2O4.C29H30ClNO4/c1-5-19(2)43-29-17-26-22(14-28(29)42-4)15-30(39)37(31(26)20-6-10-23(34)11-7-20)24-12-8-21(9-13-24)33(41)36-18-25(38)16-27(36)32(40)35-3;1-6-18(2)38-28-17-26-23(15-27(28)37-5)16-29(36)35(31(26)22-7-11-24(32)12-8-22)25-13-9-21(10-14-25)30-19(3)33-34-20(30)4;1-6-19(3)37-27-18-25-22(16-26(27)36-5)17-28(34)33(29(25)20-8-12-23(31)13-9-20)24-14-10-21(11-15-24)30(35)32(4)7-2;1-4-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-5-7-21(30)8-6-19)23-11-9-22(10-12-23)31-14-13-27(31)33;1-5-18(3)35-27-17-24-21(15-26(27)34-4)16-28(33)31(29(24)20-7-11-22(30)12-8-20)23-13-9-19(10-14-23)25(32)6-2/h6-14,17,19,25,27,31,38H,5,15-16,18H2,1-4H3,(H,35,40);7-15,17-18,31H,6,16H2,1-5H3,(H,33,34);8-16,18-19,29H,6-7,17H2,1-5H3;5-12,15,17-18,29H,4,13-14,16H2,1-3H3;7-15,17-18,29H,5-6,16H2,1-4H3/t19-,25-,27+,31?;18-,31?;19-,29?;2*18-,29?/m11111/s1
InChIKeyKLRTXRGAPWLRSM-NYDAYHHTSA-N
MW2654.27 g/mol
LogP30.77
Rot. Bonds38

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 159171071) has the molecular formula C152H160Cl5N11O21 and a molecular weight of 2654.27 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID159171071
Molecular FormulaC152H160Cl5N11O21
Molecular Weight2654.27 g/mol
Exact Mass2650.02
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESCCC(=O)c1ccc(N2C(=O)Cc3cc(OC)c(O[C@H](C)CC)cc3C2c2ccc(Cl)cc2)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-c3c(C)n[nH]c3C)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)CC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCC3=O)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H36ClN3O6.C31H32ClN3O3.C30H33ClN2O4.C29H29ClN2O4.C29H30ClNO4/c1-5-19(2)43-29-17-26-22(14-28(29)42-4)15-30(39)37(31(26)20-6-10-23(34)11-7-20)24-12-8-21(9-13-24)33(41)36-18-25(38)16-27(36)32(40)35-3;1-6-18(2)38-28-17-26-23(15-27(28)37-5)16-29(36)35(31(26)22-7-11-24(32)12-8-22)25-13-9-21(10-14-25)30-19(3)33-34-20(30)4;1-6-19(3)37-27-18-25-22(16-26(27)36-5)17-28(34)33(29(25)20-8-12-23(31)13-9-20)24-14-10-21(11-15-24)30(35)32(4)7-2;1-4-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-5-7-21(30)8-6-19)23-11-9-22(10-12-23)31-14-13-27(31)33;1-5-18(3)35-27-17-24-21(15-26(27)34-4)16-28(33)31(29(24)20-7-11-22(30)12-8-20)23-13-9-19(10-14-23)25(32)6-2/h6-14,17,19,25,27,31,38H,5,15-16,18H2,1-4H3,(H,35,40);7-15,17-18,31H,6,16H2,1-5H3,(H,33,34);8-16,18-19,29H,6-7,17H2,1-5H3;5-12,15,17-18,29H,4,13-14,16H2,1-3H3;7-15,17-18,29H,5-6,16H2,1-4H3/t19-,25-,27+,31?;18-,31?;19-,29?;2*18-,29?/m11111/s1
InChIKeyKLRTXRGAPWLRSM-NYDAYHHTSA-N
XLogP30.77
TPSA349.86 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds38
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002654.27
LogP ≤ 530.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-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

4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 158577713
(1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 158861109
N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 161004779

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one (CID 159171071) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one is CCC(=O)c1ccc(N2C(=O)Cc3cc(OC)c(O[C@H](C)CC)cc3C2c2ccc(Cl)cc2)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-c3c(C)n[nH]c3C)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)CC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3C[C@H](O)C[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCC3=O)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is KLRTXRGAPWLRSM-NYDAYHHTSA-N. The full InChI is InChI=1S/C33H36ClN3O6.C31H32ClN3O3.C30H33ClN2O4.C29H29ClN2O4.C29H30ClNO4/c1-5-19(2)43-29-17-26-22(14-28(29)42-4)15-30(39)37(31(26)20-6-10-23(34)11-7-20)24-12-8-21(9-13-24)33(41)36-18-25(38)16-27(36)32(40)35-3;1-6-18(2)38-28-17-26-23(15-27(28)37-5)16-29(36)35(31(26)22-7-11-24(32)12-8-22)25-13-9-21(10-14-25)30-19(3)33-34-20(30)4;1-6-19(3)37-27-18-25-22(16-26(27)36-5)17-28(34)33(29(25)20-8-12-23(31)13-9-20)24-14-10-21(11-15-24)30(35)32(4)7-2;1-4-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-5-7-21(30)8-6-19)23-11-9-22(10-12-23)31-14-13-27(31)33;1-5-18(3)35-27-17-24-21(15-26(27)34-4)16-28(33)31(29(24)20-7-11-22(30)12-8-20)23-13-9-19(10-14-23)25(32)6-2/h6-14,17,19,25,27,31,38H,5,15-16,18H2,1-4H3,(H,35,40);7-15,17-18,31H,6,16H2,1-5H3,(H,33,34);8-16,18-19,29H,6-7,17H2,1-5H3;5-12,15,17-18,29H,4,13-14,16H2,1-3H3;7-15,17-18,29H,5-6,16H2,1-4H3/t19-,25-,27+,31?;18-,31?;19-,29?;2*18-,29?/m11111/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 2654.27 g/mol, XLogP of 30.77, 38 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 159171071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).