6-[(1-{2-[(2-methylquinolin-5-yl)oxy]ethyl}piperidin-4-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 129402
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: O=C1COc2ccc(cc2N1)CC1CCN(CC1)CCOc1cccc2nc(ccc12)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC1CCN(CC1)CCOc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
• InChIKey: PJSUYRBCBFPCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-{2-[(2-methylquinolin-5-yl)oxy]ethyl}piperidin-4-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-[(1-{2-[(2-methylquinolin-5-yl)oxy]ethyl}piperidin-4-yl)methyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: SB-649,915

Database IDs

• CAS Number: ?
• PubChem SID: 162223696
• PubChem CID: 10296414; 10225553
• CHEMBL: 183460
• Wikipedia Title: SB-649,915

CALCULATED PROPERTIES

• Acid pKa: 11.626483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.077986695
• LogD (pH = 7.4): 1.9377272
• Log P: 3.62037
• Molar Refractivity: 125.2068 cm^3
• Polarizability: 49.270054 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled