3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C21H27NO3 — CID 110457479

IUPAC3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CCCC2)C1C1CCCCC1
InChIInChI=1S/C21H27NO3/c23-20-17-13-7-6-12-16(17)18(21(24)25)19(14-8-2-1-3-9-14)22(20)15-10-4-5-11-15/h6-7,12-15,18-19H,1-5,8-11H2,(H,24,25)
InChIKeyPDURFXLFKMLQQL-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.20
Rot. Bonds3

About 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 110457479) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID110457479
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(C2CCCC2)C1C1CCCCC1
InChIInChI=1S/C21H27NO3/c23-20-17-13-7-6-12-16(17)18(21(24)25)19(14-8-2-1-3-9-14)22(20)15-10-4-5-11-15/h6-7,12-15,18-19H,1-5,8-11H2,(H,24,25)
InChIKeyPDURFXLFKMLQQL-UHFFFAOYSA-N
XLogP4.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062120
2-cyclopentyl-1-oxo-3-(1H-pyrrol-2-yl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579673
(3R)-2-cyclohexyl-3-hydroxy-3H-isoindol-1-one
CID 41068708
2-cyclopropyl-3-(4-hydroxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579638
(3R,4R)-2-cyclohexyl-4-(hydroxymethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 10042596
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
(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
(3S)-2-cyclododecyl-3-methoxy-3H-isoindol-1-one
CID 7312861
(3S,4S)-3-(4-chlorophenyl)-2-cyclohexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062119
2-cyclopropyl-3-(2-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457451

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 110457479) is 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(C2CCCC2)C1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is PDURFXLFKMLQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c23-20-17-13-7-6-12-16(17)18(21(24)25)19(14-8-2-1-3-9-14)22(20)15-10-4-5-11-15/h6-7,12-15,18-19H,1-5,8-11H2,(H,24,25).
What are the key properties of 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-cyclopentyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 110457479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).