4,4-dimethyl-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H,4H,6H-furo[3,4-d]imidazol-6-one

• ChemBase ID: 175874
• Molecular Formular: C24H24N6O2
• Molecular Mass: 428.48636
• Monoisotopic Mass: 428.19607404
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c2c(nc1CCC)C(OC2=O)(C)C)c1nn[nH]n1
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OC2(C)C
• InChI: InChI=1S/C24H24N6O2/c1-4-7-19-25-21-20(23(31)32-24(21,2)3)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13H,4,7,14H2,1-3H3,(H,26,27,28,29)
• InChIKey: JUQNVWFXORBZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-2-propyl-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H,4H,6H-furo[3,4-d]imidazol-6-one
• IUPAC Traditional name: 6,6-dimethyl-2-propyl-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)furo[3,4-d]imidazol-4-one
• Synonyms: 3,6-Dihydro-6,6-dimethyl-2-propyl-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-4H-Furo[3,4-d]imidazol-4-one; Olmesartan Lactone Impurity

Database IDs

• CAS Number: 849206-43-5
• PubChem SID: 164231784
• PubChem CID: 71751323

CALCULATED PROPERTIES

• Acid pKa: 7.39975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9177465
• LogD (pH = 7.4): 4.644323
• Log P: 4.933517
• Molar Refractivity: 133.8315 cm^3
• Polarizability: 47.60148 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O550030

A cyclic ester impurity of Olmesartan (O550000).