3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-2-(1-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}pentan-2-yl)-1,3-diazaspiro[4.4]non-1-en-4-one

• ChemBase ID: 171742
• Molecular Formular: C39H38N10O
• Molecular Mass: 662.78542
• Monoisotopic Mass: 662.32300589
• SMILES: c1(ccccc1c1nnn[nH]1)c1ccc(cc1)CN1C(=O)C2(N=C1C(CCC)Cc1ccc(cc1)c1c(cccc1)c1[nH]nnn1)CCCC2
• Canonical SMILES: CCCC(C1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)CCCC2)Cc1ccc(cc1)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C39H38N10O/c1-2-9-30(24-26-14-18-28(19-15-26)31-10-3-5-12-33(31)35-41-45-46-42-35)37-40-39(22-7-8-23-39)38(50)49(37)25-27-16-20-29(21-17-27)32-11-4-6-13-34(32)36-43-47-48-44-36/h3-6,10-21,30H,2,7-9,22-25H2,1H3,(H,41,42,45,46)(H,43,44,47,48)
• InChIKey: WRDCNWPENKTBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-2-(1-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}pentan-2-yl)-1,3-diazaspiro[4.4]non-1-en-4-one
• IUPAC Traditional name: 3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-2-(1-{4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}pentan-2-yl)-1,3-diazaspiro[4.4]non-1-en-4-one
• Synonyms: 4’-[2-[1-[(2’-tetrazoylbiphen-4-yl)methyl]-4-oxo-1,3-diazaspiro[4,4]non-2-en-2-yl]pentyl]biphenyl-2-tetrazole; Irbesartan Dimer Impurity

Database IDs

• PubChem SID: 164227652
• PubChem CID: 71749531

CALCULATED PROPERTIES

• Acid pKa: 3.9761755
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.743054
• LogD (pH = 7.4): 4.793388
• Log P: 7.4233694
• Molar Refractivity: 218.485 cm^3
• Polarizability: 76.890816 Å^3
• Polar Surface Area: 141.59 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I751030

A dimer impurity of Irbesartan (I751000).