5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 5853
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: O=c1n(C)c2c(OC)ccc(OC)c2c(C)c1
• Canonical SMILES: COc1ccc(c2c1c(C)cc(=O)n2C)OC
• InChI: InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
• InChIKey: FTGZPMFPUDKJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 5,8-dimethoxy-1,4-dimethylquinolin-2-one
• Synonyms: 5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

Database IDs

• PubChem SID: 99444699; 160969280
• PubChem CID: 1504717

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4452604
• LogD (pH = 7.4): 1.4452605
• Log P: 1.4452605
• Molar Refractivity: 65.6035 cm^3
• Polarizability: 24.873 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.71
• LOG S: -2.01
• Solubility (Water): 2.29e+00 g/l

DETAILS

DrugBank - DB08228

Drug information: experimental