6-amino-2-methyl-3-(3-oxobutyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 200417
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)N)CCC(=O)C
• Canonical SMILES: Cc1c(CCC(=O)C)c(=O)c2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C14H16N2O2/c1-8(17)3-5-11-9(2)16-13-6-4-10(15)7-12(13)14(11)18/h4,6-7H,3,5,15H2,1-2H3,(H,16,18)
• InChIKey: KPXPUAOOEMFAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-methyl-3-(3-oxobutyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-amino-2-methyl-3-(3-oxobutyl)-1H-quinolin-4-one

Database IDs

• PubChem SID: 164256327
• PubChem CID: 790314

CALCULATED PROPERTIES

• Acid pKa: 11.784834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6094246
• LogD (pH = 7.4): 1.61705
• Log P: 1.6171483
• Molar Refractivity: 74.3138 cm^3
• Polarizability: 26.489511 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds