6,8-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 12930
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1c(c2c(cc1C)cc(c(=O)[nH]2)CNCc1cnccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CNCc1cccnc1
• InChI: InChI=1S/C18H19N3O/c1-12-6-13(2)17-15(7-12)8-16(18(22)21-17)11-20-10-14-4-3-5-19-9-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)
• InChIKey: IPDKXQAMMQOZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6,8-dimethyl-3-{[(pyridin-3-ylmethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6,8-Dimethyl-3-{[(pyridin-3-ylmethyl)-amino]-methyl}-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02592246
• PubChem SID: 160976237
• PubChem CID: 864582

CALCULATED PROPERTIES

• Acid pKa: 14.02784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1545883
• LogD (pH = 7.4): 1.8878537
• Log P: 2.5712638
• Molar Refractivity: 90.3812 cm^3
• Polarizability: 33.5937 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