(3S)-3-[(1S)-4-oxo-3-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-3-yl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate

• ChemBase ID: 176211
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c12c3cccc1C(=O)N(C[C@H]2CCC3)[C@H]1C2CC[N+](C1)(CC2)[O-]
• Canonical SMILES: O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1C[N+]2([O-])CCC1CC2
• InChI: InChI=1S/C19H24N2O2/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-20(19)17-12-21(23)9-7-13(17)8-10-21/h2,4,6,13,15,17H,1,3,5,7-12H2/t13?,15-,17-,21?/m1/s1
• InChIKey: IQQIWUDYGYXXEA-BGAFOXLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(1S)-4-oxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-3-yl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• IUPAC Traditional name: (3S)-3-[(1S)-4-oxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-trien-3-yl]-1-azabicyclo[2.2.2]octan-1-ium-1-olate
• Synonyms: (3aS)-2,3,3a,4,5,6-Hexahydro-2-[(3S)-1-oxido-1-azabicyclo[2.2.2]oct-3-yl]-1H-benz[de]isoquinolin-1-one; Palonosetron N-Oxide

Database IDs

• CAS Number: 813425-83-1
• PubChem SID: 164232121
• PubChem CID: 46782681

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4215412
• LogD (pH = 7.4): 1.4216363
• Log P: 1.4216375
• Molar Refractivity: 90.5662 cm^3
• Polarizability: 33.92267 Å^3
• Polar Surface Area: 47.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Beige Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P165815

A metabolite of Palonosetron (P165800).

REFERENCES

• Stoltz, R., et al.: Biopharm., Drug Disposition, 25, 329 (2004)
• Stoltz, R., et al.: J. Clin. Pharmacol., 44, 520 (2004)