13-chloro-6-methoxy-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 172933
• Molecular Formular: C20H21ClN2O
• Molecular Mass: 340.84654
• Monoisotopic Mass: 340.13424098
• SMILES: C1(=C2CCNCC2)c2c(CCc3c1ncc(c3)OC)cc(cc2)Cl
• Canonical SMILES: COc1cnc2c(c1)CCc1c(C2=C2CCNCC2)ccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O/c1-24-17-11-15-3-2-14-10-16(21)4-5-18(14)19(20(15)23-12-17)13-6-8-22-9-7-13/h4-5,10-12,22H,2-3,6-9H2,1H3
• InChIKey: ARUFAUXFQSCDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-6-methoxy-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-chloro-6-methoxy-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 8-Chloro-6,11-dihydro-3-methoxy-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; 3-Methoxy Desloratadine

Database IDs

• CAS Number: 165739-63-9
• PubChem SID: 164228843
• PubChem CID: 18382724

CALCULATED PROPERTIES

• Molar Refractivity: 107.502 cm^3
• Polarizability: 37.87609 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60212475
• LogD (pH = 7.4): 1.5296708
• Log P: 3.8108666

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane,
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M262420

A tricyclic carbamate compound for inhibition of Cell proliferation.

REFERENCES

• Villani, et al.: J. Med. Chem., 15, 750 (1972)
• Anon, et al.: J. Biol. Chem., 266, 15575 (1972)