(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

C21H18Cl2NO3- — CID 7062147

IUPAC(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESO=C([O-])[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2NO3/c22-12-9-10-16(17(23)11-12)19-18(21(26)27)14-7-3-4-8-15(14)20(25)24(19)13-5-1-2-6-13/h3-4,7-11,13,18-19H,1-2,5-6H2,(H,26,27)/p-1/t18-,19-/m0/s1
InChIKeyBIGGWCFMLOZZEV-OALUTQOASA-M
MW403.29 g/mol
LogP3.97
Rot. Bonds3

About (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate

(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (PubChem CID 7062147) has the molecular formula C21H18Cl2NO3- and a molecular weight of 403.29 g/mol. Its IUPAC name is (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
PubChem CID7062147
Molecular FormulaC21H18Cl2NO3-
Molecular Weight403.29 g/mol
Exact Mass402.07
IUPAC Name(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
SMILESO=C([O-])[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2NO3/c22-12-9-10-16(17(23)11-12)19-18(21(26)27)14-7-3-4-8-15(14)20(25)24(19)13-5-1-2-6-13/h3-4,7-11,13,18-19H,1-2,5-6H2,(H,26,27)/p-1/t18-,19-/m0/s1
InChIKeyBIGGWCFMLOZZEV-OALUTQOASA-M
XLogP3.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062119
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569
ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 59478596
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120
(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478759
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
3-cyclohexyl-2-(2,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one
CID 2927326
(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478911
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384
(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071387

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The IUPAC name of (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate (CID 7062147) is (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate.
What is the SMILES notation for (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The canonical SMILES for (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is O=C([O-])[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
The InChIKey is BIGGWCFMLOZZEV-OALUTQOASA-M. The full InChI is InChI=1S/C21H19Cl2NO3/c22-12-9-10-16(17(23)11-12)19-18(21(26)27)14-7-3-4-8-15(14)20(25)24(19)13-5-1-2-6-13/h3-4,7-11,13,18-19H,1-2,5-6H2,(H,26,27)/p-1/t18-,19-/m0/s1.
What are the key properties of (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate?
(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate has a molecular weight of 403.29 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate is sourced from PubChem (CID 7062147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).