{5-ethyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 108232
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: CCC1CN2CCC1CC2C(O)c1ccnc2c1cc(OC)cc2
• Canonical SMILES: CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H26N2O2/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/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3
• InChIKey: LJOQGZACKSYWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-ethyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: hydroquinidine hydrochloride
• Synonyms: HYDROQUINIDINE

Database IDs

• CAS Number: 1435-55-8
• PubChem SID: 162095471
• PubChem CID: 3649

CALCULATED PROPERTIES

• Acid pKa: 13.89212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47483543
• LogD (pH = 7.4): 1.0415924
• Log P: 2.817452
• Molar Refractivity: 94.6495 cm^3
• Polarizability: 38.58629 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206583

MP Biomedicals Rare Chemical collection