1-(2H3)methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate

• ChemBase ID: 175817
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: C1(=Nc2c(Nc3c1cc(s3)C)cccc2)N1CC[N+](CC1)([O-])C
• Canonical SMILES: Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N1CC[N+](CC1)([O-])C
• InChI: InChI=1S/C17H20N4OS/c1-12-11-13-16(20-7-9-21(2,22)10-8-20)18-14-5-3-4-6-15(14)19-17(13)23-12/h3-6,11,19H,7-10H2,1-2H3
• InChIKey: LJVNYCDXBXGQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate
• IUPAC Traditional name: 1-(^2H₃)methyl-4-{5-methyl-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaen-8-yl}piperazin-1-ium-1-olate
• Synonyms: 2-Methyl-4-[4-(methyl-d3)-4-oxido-1-piperazinyl]-10H-thieno[2,3-b][1,5]benzodiazepine; LY 170238-d3; Olanzapine-d3 N-Oxide

Database IDs

• PubChem SID: 164231727
• PubChem CID: 45040146

CALCULATED PROPERTIES

• Acid pKa: 14.173258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2557125
• LogD (pH = 7.4): 2.264013
• Log P: 2.2641199
• Molar Refractivity: 95.9186 cm^3
• Polarizability: 34.56137 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 177-180°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O253762

A labelled metabolite of Olanzapine.

REFERENCES

• Jacobsen, E., et al.: Acta Pharmacol. Toxacol., 11, 135 (1955)
• Chakrabarti, J.K., et al.: J. Med. Chem., 23, 878 (1955)
• Luo, H., et al.: J. Pharm. Sci., 11, 1079 (1955)
• Moore, N.A., et al.: Curr. Opin. Invest. Drugs, 2, 281 (1955)