8-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 12926
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1cc(c2c(c1)cc(c(=O)[nH]2)CNCc1cnccc1)C
• Canonical SMILES: O=c1[nH]c2c(cc1CNCc1cccnc1)cccc2C
• InChI: InChI=1S/C17H17N3O/c1-12-4-2-6-14-8-15(17(21)20-16(12)14)11-19-10-13-5-3-7-18-9-13/h2-9,19H,10-11H2,1H3,(H,20,21)
• InChIKey: AXRLMDDERNBGIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 8-Methyl-3-{[(pyridin-3-ylmethyl)-amino]-methyl}-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02592241
• PubChem SID: 160976233
• PubChem CID: 864577

CALCULATED PROPERTIES

• Acid pKa: 13.700966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3571614
• LogD (pH = 7.4): 1.3759899
• Log P: 2.0578423
• Molar Refractivity: 85.34 cm^3
• Polarizability: 31.828094 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false