(R)-[(1S,2S,4S,5R)-5-ethenylbicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 73159
• Molecular Formular: C21H25NO2
• Molecular Mass: 323.4287
• Monoisotopic Mass: 323.18852905
• SMILES: n1ccc(c2c1ccc(c2)OC)[C@@H]([C@@H]1[C@@H]2C[C@@H]([C@H](C1)CC2)C=C)O
• Canonical SMILES: C=C[C@H]1C[C@@H]2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C21H25NO2/c1-3-13-10-15-5-4-14(13)11-18(15)21(23)17-8-9-22-20-7-6-16(24-2)12-19(17)20/h3,6-9,12-15,18,21,23H,1,4-5,10-11H2,2H3/t13-,14-,15-,18-,21-/m0/s1
• InChIKey: OAMMLDQTXRLECW-YPDSAKSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-[(1S,2S,4S,5R)-5-ethenylbicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: (R)-[(1S,2S,4S,5R)-5-ethenylbicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol
• Synonyms: Quinidine

Database IDs

• CAS Number: 56-54-2
• PubChem SID: 162038079
• PubChem CID: 71299259

CALCULATED PROPERTIES

• Acid pKa: 14.238055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8780835
• LogD (pH = 7.4): 3.9173155
• Log P: 3.917842
• Molar Refractivity: 95.1623 cm^3
• Polarizability: 38.676506 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2571

Related research area: Cardiovascular Disease

REFERENCES

• Sadeque AJ et al. Clin Pharmacol Ther. 2000 Sep; 68(3):231-7.