ethyl 4-{13-chloro-5-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

• ChemBase ID: 169403
• Molecular Formular: C23H23ClN2O3
• Molecular Mass: 410.89332
• Monoisotopic Mass: 410.13972029
• SMILES: c12c(C(=C3CCN(CC3)C(=O)OCC)c3c(CC2)cc(cc3)Cl)nc(cc1)C=O
• Canonical SMILES: CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nc(C=O)cc3)Cl)CC1
• InChI: InChI=1S/C23H23ClN2O3/c1-2-29-23(28)26-11-9-15(10-12-26)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-27)25-22(16)21/h5-8,13-14H,2-4,9-12H2,1H3
• InChIKey: VZKHKNGVLJMSMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{13-chloro-5-formyl-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{13-chloro-5-formyl-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
• Synonyms: 4-(8-Chloro-2-formyl-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-1-piperidinecarboxylic Acid Ethyl Ester; 2-Formyl Loratadine

Database IDs

• CAS Number: 1076198-15-6
• PubChem SID: 162263535
• PubChem CID: 29980516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.940889
• LogD (pH = 7.4): 4.9416156
• Log P: 4.9416246
• Molar Refractivity: 123.1757 cm^3
• Polarizability: 43.166496 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F700680

A by-product of 2-Hydroxymethyl Loratadine.