(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C24H27ClN2O4 — CID 163614714

IUPAC(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N([C@H]1CCCC[C@@H]1N)[C@@H](c1ccc(C)cc1Cl)[C@@H]2C(=O)O
InChIInChI=1S/C24H27ClN2O4/c1-13-7-9-16(18(25)11-13)22-21(24(29)30)15-10-8-14(31-2)12-17(15)23(28)27(22)20-6-4-3-5-19(20)26/h7-12,19-22H,3-6,26H2,1-2H3,(H,29,30)/t19-,20-,21+,22-/m0/s1
InChIKeyHIZOZZVYTJINNY-KJJMTIBFSA-N
MW442.94 g/mol
LogP4.29
Rot. Bonds4

About (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 163614714) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID163614714
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOc1ccc2c(c1)C(=O)N([C@H]1CCCC[C@@H]1N)[C@@H](c1ccc(C)cc1Cl)[C@@H]2C(=O)O
InChIInChI=1S/C24H27ClN2O4/c1-13-7-9-16(18(25)11-13)22-21(24(29)30)15-10-8-14(31-2)12-17(15)23(28)27(22)20-6-4-3-5-19(20)26/h7-12,19-22H,3-6,26H2,1-2H3,(H,29,30)/t19-,20-,21+,22-/m0/s1
InChIKeyHIZOZZVYTJINNY-KJJMTIBFSA-N
XLogP4.29
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569
ethyl 2-(2-aminocyclohexyl)-3-(2-chloro-4-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 59478226
(3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 137389819
ethyl (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 70850028
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-N-[(5-hydroxypyrimidin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390280
2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
CID 59478354
3-[[[(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-4-fluorobenzoic acid;methanesulfinate
CID 162255350
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 155904610
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
(3R,4R)-2-[(1R,2R)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118358293
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59479197

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 163614714) is (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COc1ccc2c(c1)C(=O)N([C@H]1CCCC[C@@H]1N)[C@@H](c1ccc(C)cc1Cl)[C@@H]2C(=O)O.
What is the InChIKey of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is HIZOZZVYTJINNY-KJJMTIBFSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-13-7-9-16(18(25)11-13)22-21(24(29)30)15-10-8-14(31-2)12-17(15)23(28)27(22)20-6-4-3-5-19(20)26/h7-12,19-22H,3-6,26H2,1-2H3,(H,29,30)/t19-,20-,21+,22-/m0/s1.
What are the key properties of (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 442.94 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2-chloro-4-methylphenyl)-7-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 163614714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).