pentanoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 111195
• Molecular Formular: C25H34N2O4
• Molecular Mass: 426.54846
• Monoisotopic Mass: 426.25185758
• SMILES: CCCCC(=O)O.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1
• Canonical SMILES: C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O.CCCCC(=O)O
• InChI: InChI=1S/C20H24N2O2.C5H10O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-3-4-5(6)7/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-4H2,1H3,(H,6,7)
• InChIKey: YSJITFFVRIOVOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentanoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: N-valeric acid quinidine, dihydrate
• Synonyms: QUININE VALERATE

Database IDs

• PubChem SID: 162106490
• PubChem CID: 44135900

CALCULATED PROPERTIES

• Acid pKa: 13.892048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7213722
• LogD (pH = 7.4): 0.863951
• Log P: 2.513464
• Molar Refractivity: 94.693596 cm^3
• Polarizability: 38.350784 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218126

MP Biomedicals Rare Chemical collection