(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C19H16ClNO3 — CID 94071387

IUPAC(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(C2CC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3/c20-12-7-5-11(6-8-12)17-16(19(23)24)14-3-1-2-4-15(14)18(22)21(17)13-9-10-13/h1-8,13,16-17H,9-10H2,(H,23,24)/t16-,17-/m1/s1
InChIKeyPRNVLCNPBOLZHG-IAGOWNOFSA-N
MW341.79 g/mol
LogP3.87
Rot. Bonds3

About (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 94071387) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID94071387
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1c2ccccc2C(=O)N(C2CC2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3/c20-12-7-5-11(6-8-12)17-16(19(23)24)14-3-1-2-4-15(14)18(22)21(17)13-9-10-13/h1-8,13,16-17H,9-10H2,(H,23,24)/t16-,17-/m1/s1
InChIKeyPRNVLCNPBOLZHG-IAGOWNOFSA-N
XLogP3.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120
2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579638
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062119
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
2-cyclopropyl-3-(2,4-difluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457456
2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457451
(3R,4R)-3-(4-chlorophenyl)-2-[4-(dimethylamino)cyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850139
(3R,4R)-3-(4-chlorophenyl)-2-cyclopentyl-N-[3-(methylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 70850000
2-cyclopentyl-1-oxo-3-(1H-pyrrol-2-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579673
3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457479

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 94071387) is (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1c2ccccc2C(=O)N(C2CC2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is PRNVLCNPBOLZHG-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H16ClNO3/c20-12-7-5-11(6-8-12)17-16(19(23)24)14-3-1-2-4-15(14)18(22)21(17)13-9-10-13/h1-8,13,16-17H,9-10H2,(H,23,24)/t16-,17-/m1/s1.
What are the key properties of (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 341.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 94071387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).