3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one

C21H25NO2 — CID 58890043

IUPAC3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one
SMILESC=CC1CCCCC1CCC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C21H25NO2/c1-3-15-6-4-5-7-16(15)8-11-21(23)18-12-13-22-20-10-9-17(24-2)14-19(18)20/h3,9-10,12-16H,1,4-8,11H2,2H3
InChIKeyOGCTZFRMOCDBTN-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.20
Rot. Bonds6

About 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one

3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one (PubChem CID 58890043) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one
PubChem CID58890043
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one
SMILESC=CC1CCCCC1CCC(=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C21H25NO2/c1-3-15-6-4-5-7-16(15)8-11-21(23)18-12-13-22-20-10-9-17(24-2)14-19(18)20/h3,9-10,12-16H,1,4-8,11H2,2H3
InChIKeyOGCTZFRMOCDBTN-UHFFFAOYSA-N
XLogP5.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-ethenylpiperidin-4-yl)-1-(6-methoxyquinolin-4-yl)propan-1-one
CID 3831557
3-[(3S,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;hydrochloride
CID 22813412
(3R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 70178018
methyl 2-[(3R,4R)-1-(2-cyclohexylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidin-3-yl]acetate
CID 86758166
1-(2-cyclobutylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113307
methyl 3-(6-methoxyquinolin-4-yl)-3-oxopropanoate
CID 82665606
1-(2-cyclopropylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 21113313
3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-quinolin-4-ylpropan-1-one
CID 3053309
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 69346496
azane;6-methoxyquinoline-4-carboxylic acid
CID 67151937
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
2-(6-methoxyquinolin-4-yl)prop-2-enal
CID 135363147

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one?
The IUPAC name of 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one (CID 58890043) is 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one.
What is the SMILES notation for 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one?
The canonical SMILES for 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one is C=CC1CCCCC1CCC(=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one?
The InChIKey is OGCTZFRMOCDBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-3-15-6-4-5-7-16(15)8-11-21(23)18-12-13-22-20-10-9-17(24-2)14-19(18)20/h3,9-10,12-16H,1,4-8,11H2,2H3.
What are the key properties of 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one?
3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one has a molecular weight of 323.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenylcyclohexyl)-1-(6-methoxyquinolin-4-yl)propan-1-one is sourced from PubChem (CID 58890043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).