2-{3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-8-yl}benzonitrile

• ChemBase ID: 163166
• Molecular Formular: C22H20ClN3
• Molecular Mass: 361.8673
• Monoisotopic Mass: 361.13457534
• SMILES: c1(cc2c(cc1)Cn1c(C2)c(nc1CCCC)Cl)c1ccccc1C#N
• Canonical SMILES: CCCCc1nc(c2n1Cc1ccc(cc1C2)c1ccccc1C#N)Cl
• InChI: InChI=1S/C22H20ClN3/c1-2-3-8-21-25-22(23)20-12-18-11-15(9-10-17(18)14-26(20)21)19-7-5-4-6-16(19)13-24/h4-7,9-11H,2-3,8,12,14H2,1H3
• InChIKey: ISDSVKOJLFVXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-8-yl}benzonitrile
• IUPAC Traditional name: 2-{3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-8-yl}benzonitrile
• Synonyms: 3-Butyl-1-chloro-5,10-dihydro-8-(2-cyanophenyl)imidazol-[1,5-b]isoquinoline

Database IDs

• PubChem SID: 162257301
• PubChem CID: 71314338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.648576
• LogD (pH = 7.4): 5.724779
• Log P: 5.725848
• Molar Refractivity: 107.2263 cm^3
• Polarizability: 41.56154 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B690615

Intermediate in the production of Losartan impurities.