5,7-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 11311
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1(c(=O)[nH]c2c(c1)c(cc(c2)C)C)CNCc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)[nH]c(=O)c(c2)CNCc1cccnc1
• InChI: InChI=1S/C18H19N3O/c1-12-6-13(2)16-8-15(18(22)21-17(16)7-12)11-20-10-14-4-3-5-19-9-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)
• InChIKey: FBZFAINEFHYPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 5,7-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 5,7-Dimethyl-3-{[(pyridin-3-ylmethyl)-amino]-methyl}-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02592248
• PubChem SID: 160974618
• PubChem CID: 864583

CALCULATED PROPERTIES

• Acid pKa: 13.577633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14280958
• LogD (pH = 7.4): 1.8768067
• Log P: 2.5712638
• Molar Refractivity: 90.3812 cm^3
• Polarizability: 33.593422 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