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

• ChemBase ID: 12928
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(ccc2c(c1)cc(c(=O)[nH]2)CNCc1cnccc1)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1cccnc1
• InChI: InChI=1S/C17H17N3O/c1-12-4-5-16-14(7-12)8-15(17(21)20-16)11-19-10-13-3-2-6-18-9-13/h2-9,19H,10-11H2,1H3,(H,20,21)
• InChIKey: HDGIIQWTSNCZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-Methyl-3-{[(pyridin-3-ylmethyl)-amino]-methyl}-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02592243
• PubChem SID: 160976235
• PubChem CID: 864579

CALCULATED PROPERTIES

• Acid pKa: 13.872888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3564444
• LogD (pH = 7.4): 1.3766575
• Log P: 2.0578423
• Molar Refractivity: 85.34 cm^3
• Polarizability: 31.827122 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