2-[1-(2H3)methylpiperidin-4-ylidene]-4,7-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5,11,13-pentaene-6-carbaldehyde

• ChemBase ID: 159550
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: C1Cn2c(cnc2C(=C2CCN(CC2)C)c2c1cccc2)C=O
• Canonical SMILES: O=Cc1cnc2n1CCc1c(C2=C2CCN(CC2)C)cccc1
• InChI: InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
• InChIKey: MWTBKTRZPHJQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(^2H₃)methylpiperidin-4-ylidene]-4,7-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3,5,11,13-pentaene-6-carbaldehyde
• IUPAC Traditional name: 2-[1-(^2H₃)methylpiperidin-4-ylidene]-4,7-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3,5,11,13-pentaene-6-carbaldehyde
• Synonyms: R 89674-d3; Alcaftadine-d3; 6,11-Dihydro-11-[1-(methyl-d3)-4-piperidinylidene]-5H-imidazo[2,1-b][3]benzazepine-3-carboxaldehyde

Database IDs

• PubChem SID: 162253685
• PubChem CID: 71313027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48679414
• LogD (pH = 7.4): 1.9729201
• Log P: 2.1713893
• Molar Refractivity: 102.8772 cm^3
• Polarizability: 34.95201 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A514532

Labelled Alcaftadine. Alcaftadine is a H1 histamine receptor antagonist. Alcaftadine is used to prevent eye irritation and treat the signs and symptoms of allergic conjunctivitis.

REFERENCES

• Greiner, J.V. et al.: Clin. Ophthamol., 5, 87 (2011)
• Torkildsen, G. et al.: Curr. Med. Res. Opin., 27, 623 (2011)
• Bohets, H. et al.: J. Ocular Pharmcol. Therap., 27, 187 (2011)