3-(isoquinoline-4-carbonyl)cyclohexan-1-one

C16H15NO2 — CID 104504567

IUPAC3-(isoquinoline-4-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cncc3ccccc23)C1
InChIInChI=1S/C16H15NO2/c18-13-6-3-5-11(8-13)16(19)15-10-17-9-12-4-1-2-7-14(12)15/h1-2,4,7,9-11H,3,5-6,8H2
InChIKeyCOVXQLSDLLLGBF-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.18
Rot. Bonds2

About 3-(isoquinoline-4-carbonyl)cyclohexan-1-one

3-(isoquinoline-4-carbonyl)cyclohexan-1-one (PubChem CID 104504567) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(isoquinoline-4-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(isoquinoline-4-carbonyl)cyclohexan-1-one
PubChem CID104504567
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-(isoquinoline-4-carbonyl)cyclohexan-1-one
SMILESO=C1CCCC(C(=O)c2cncc3ccccc23)C1
InChIInChI=1S/C16H15NO2/c18-13-6-3-5-11(8-13)16(19)15-10-17-9-12-4-1-2-7-14(12)15/h1-2,4,7,9-11H,3,5-6,8H2
InChIKeyCOVXQLSDLLLGBF-UHFFFAOYSA-N
XLogP3.18
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-aminocycloheptyl)-isoquinolin-4-ylmethanone
CID 116595175
3-(2,3-dimethylbenzoyl)cyclohexan-1-one
CID 79625320
isoquinolin-4-yl-(3-methyloxolan-2-yl)methanone
CID 114971893
3-(2,6-dichlorobenzoyl)cyclohexan-1-one
CID 79625699
1-(isoquinoline-4-carbonyl)piperidine-2-carboxylic acid
CID 120515002
3-(4-chloro-2-fluorobenzoyl)cyclohexan-1-one
CID 114859315
1-isoquinolin-4-yl-3-(oxan-2-yl)propan-1-one
CID 114971970
tert-butyl 7-(isoquinoline-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941900
3-(4-fluorobenzoyl)cyclohexan-1-one
CID 79625702
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
(1S)-3-oxocyclohexane-1-carboxamide
CID 124538181
isoquinolin-4-yl(pyrimidin-2-yl)methanone
CID 63939192

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinoline-4-carbonyl)cyclohexan-1-one?
The IUPAC name of 3-(isoquinoline-4-carbonyl)cyclohexan-1-one (CID 104504567) is 3-(isoquinoline-4-carbonyl)cyclohexan-1-one.
What is the SMILES notation for 3-(isoquinoline-4-carbonyl)cyclohexan-1-one?
The canonical SMILES for 3-(isoquinoline-4-carbonyl)cyclohexan-1-one is O=C1CCCC(C(=O)c2cncc3ccccc23)C1.
What is the InChIKey of 3-(isoquinoline-4-carbonyl)cyclohexan-1-one?
The InChIKey is COVXQLSDLLLGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-13-6-3-5-11(8-13)16(19)15-10-17-9-12-4-1-2-7-14(12)15/h1-2,4,7,9-11H,3,5-6,8H2.
What are the key properties of 3-(isoquinoline-4-carbonyl)cyclohexan-1-one?
3-(isoquinoline-4-carbonyl)cyclohexan-1-one has a molecular weight of 253.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinoline-4-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 104504567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).