3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C22H22ClNO4 — CID 70849985

IUPAC3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N([C@@H]2CCCC[C@H]2O)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4/c23-14-11-9-13(10-12-14)20-19(22(27)28)15-5-1-2-6-16(15)21(26)24(20)17-7-3-4-8-18(17)25/h1-2,5-6,9-12,17-20,25H,3-4,7-8H2,(H,27,28)/t17-,18-,19?,20?/m1/s1
InChIKeyDVOWUIKPXVEDNP-UVHRUJRTSA-N
MW399.87 g/mol
LogP4.01
Rot. Bonds3

About 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 70849985) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID70849985
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N([C@@H]2CCCC[C@H]2O)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4/c23-14-11-9-13(10-12-14)20-19(22(27)28)15-5-1-2-6-16(15)21(26)24(20)17-7-3-4-8-18(17)25/h1-2,5-6,9-12,17-20,25H,3-4,7-8H2,(H,27,28)/t17-,18-,19?,20?/m1/s1
InChIKeyDVOWUIKPXVEDNP-UVHRUJRTSA-N
XLogP4.01
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120
(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
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(thiophen-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89029942
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-N-[(5-methylpyrazin-2-yl)methoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588005
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062119
2-[3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]phenyl]-2,2-difluoroacetic acid
CID 118587960
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569
2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579638
2-[2-(methanesulfonamido)cyclohexyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70850032
2-(2-hydroxycyclohexyl)-3-(4-methylphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 89030190
tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]benzoate
CID 70850085

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 70849985) is 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N([C@@H]2CCCC[C@H]2O)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is DVOWUIKPXVEDNP-UVHRUJRTSA-N. The full InChI is InChI=1S/C22H22ClNO4/c23-14-11-9-13(10-12-14)20-19(22(27)28)15-5-1-2-6-16(15)21(26)24(20)17-7-3-4-8-18(17)25/h1-2,5-6,9-12,17-20,25H,3-4,7-8H2,(H,27,28)/t17-,18-,19?,20?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 399.87 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 70849985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).