(2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide

C157H162Cl5N13O21 — CID 159558752

IUPAC(2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)C)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(CC)CC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCC[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3cccnc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H36ClN3O5.2C32H30ClN3O4.C31H35ClN2O4.C29H31ClN2O4/c1-5-20(2)42-29-19-26-23(17-28(29)41-4)18-30(38)37(31(26)21-8-12-24(34)13-9-21)25-14-10-22(11-15-25)33(40)36-16-6-7-27(36)32(39)35-3;1-4-20(2)40-29-19-27-23(17-28(29)39-3)18-30(37)36(31(27)21-5-9-24(33)10-6-21)26-11-7-22(8-12-26)32(38)35-25-13-15-34-16-14-25;1-4-20(2)40-29-18-27-23(16-28(29)39-3)17-30(37)36(31(27)21-7-11-24(33)12-8-21)26-13-9-22(10-14-26)32(38)35-25-6-5-15-34-19-25;1-6-20(4)38-28-19-26-23(17-27(28)37-5)18-29(35)34(30(26)21-9-13-24(32)14-10-21)25-15-11-22(12-16-25)31(36)33(7-2)8-3;1-6-18(2)36-26-17-24-21(15-25(26)35-5)16-27(33)32(28(24)19-7-11-22(30)12-8-19)23-13-9-20(10-14-23)29(34)31(3)4/h8-15,17,19-20,27,31H,5-7,16,18H2,1-4H3,(H,35,39);5-17,19-20,31H,4,18H2,1-3H3,(H,34,35,38);5-16,18-20,31H,4,17H2,1-3H3,(H,35,38);9-17,19-20,30H,6-8,18H2,1-5H3;7-15,17-18,28H,6,16H2,1-5H3/t20-,27+,31?;2*20-,31?;20-,30?;18-,28?/m11111/s1
InChIKeyMGIDWRBGIGHQCQ-QLSIVPMBSA-N
MW2744.36 g/mol
LogP31.85
Rot. Bonds40

About (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide

(2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide (PubChem CID 159558752) has the molecular formula C157H162Cl5N13O21 and a molecular weight of 2744.36 g/mol. Its IUPAC name is (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name(2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
PubChem CID159558752
Molecular FormulaC157H162Cl5N13O21
Molecular Weight2744.36 g/mol
Exact Mass2740.05
IUPAC Name(2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)C)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(CC)CC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCC[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3cccnc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3ccncc3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H36ClN3O5.2C32H30ClN3O4.C31H35ClN2O4.C29H31ClN2O4/c1-5-20(2)42-29-19-26-23(17-28(29)41-4)18-30(38)37(31(26)21-8-12-24(34)13-9-21)25-14-10-22(11-15-25)33(40)36-16-6-7-27(36)32(39)35-3;1-4-20(2)40-29-19-27-23(17-28(29)39-3)18-30(37)36(31(27)21-5-9-24(33)10-6-21)26-11-7-22(8-12-26)32(38)35-25-13-15-34-16-14-25;1-4-20(2)40-29-18-27-23(16-28(29)39-3)17-30(37)36(31(27)21-7-11-24(33)12-8-21)26-13-9-22(10-14-26)32(38)35-25-6-5-15-34-19-25;1-6-20(4)38-28-19-26-23(17-27(28)37-5)18-29(35)34(30(26)21-9-13-24(32)14-10-21)25-15-11-22(12-16-25)31(36)33(7-2)8-3;1-6-18(2)36-26-17-24-21(15-25(26)35-5)16-27(33)32(28(24)19-7-11-22(30)12-8-19)23-13-9-20(10-14-23)29(34)31(3)4/h8-15,17,19-20,27,31H,5-7,16,18H2,1-4H3,(H,35,39);5-17,19-20,31H,4,18H2,1-3H3,(H,34,35,38);5-16,18-20,31H,4,17H2,1-3H3,(H,35,38);9-17,19-20,30H,6-8,18H2,1-5H3;7-15,17-18,28H,6,16H2,1-5H3/t20-,27+,31?;2*20-,31?;20-,30?;18-,28?/m11111/s1
InChIKeyMGIDWRBGIGHQCQ-QLSIVPMBSA-N
XLogP31.85
TPSA367.86 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002744.36
LogP ≤ 531.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-2-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 67390280
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
CID 157375057
4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
CID 58437635
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
CID 58437840
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437907
tert-butyl 4-[(1R)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate
CID 58437935
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyridin-4-ylmethylamino)phenyl]-1,4-dihydroisoquinolin-3-one
CID 58438045
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438074
tert-butyl 4-[(1S)-1-[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]ethyl]-3-oxopiperazine-1-carboxylate
CID 58438079
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438117
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438123
4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide
CID 58438187

Frequently Asked Questions

What is the IUPAC name of (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
The IUPAC name of (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide (CID 159558752) is (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)C)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(CC)CC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCC[C@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3cccnc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)Nc3ccncc3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
The InChIKey is MGIDWRBGIGHQCQ-QLSIVPMBSA-N. The full InChI is InChI=1S/C33H36ClN3O5.2C32H30ClN3O4.C31H35ClN2O4.C29H31ClN2O4/c1-5-20(2)42-29-19-26-23(17-28(29)41-4)18-30(38)37(31(26)21-8-12-24(34)13-9-21)25-14-10-22(11-15-25)33(40)36-16-6-7-27(36)32(39)35-3;1-4-20(2)40-29-19-27-23(17-28(29)39-3)18-30(37)36(31(27)21-5-9-24(33)10-6-21)26-11-7-22(8-12-26)32(38)35-25-13-15-34-16-14-25;1-4-20(2)40-29-18-27-23(16-28(29)39-3)17-30(37)36(31(27)21-7-11-24(33)12-8-21)26-13-9-22(10-14-26)32(38)35-25-6-5-15-34-19-25;1-6-20(4)38-28-19-26-23(17-27(28)37-5)18-29(35)34(30(26)21-9-13-24(32)14-10-21)25-15-11-22(12-16-25)31(36)33(7-2)8-3;1-6-18(2)36-26-17-24-21(15-25(26)35-5)16-27(33)32(28(24)19-7-11-22(30)12-8-19)23-13-9-20(10-14-23)29(34)31(3)4/h8-15,17,19-20,27,31H,5-7,16,18H2,1-4H3,(H,35,39);5-17,19-20,31H,4,18H2,1-3H3,(H,34,35,38);5-16,18-20,31H,4,17H2,1-3H3,(H,35,38);9-17,19-20,30H,6-8,18H2,1-5H3;7-15,17-18,28H,6,16H2,1-5H3/t20-,27+,31?;2*20-,31?;20-,30?;18-,28?/m11111/s1.
What are the key properties of (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide?
(2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide has a molecular weight of 2744.36 g/mol, XLogP of 31.85, 40 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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,N-diethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N,N-dimethylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-3-ylbenzamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 159558752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).