6-{4-[1-(2H11)cyclohexyl-1H-1,2,3,4-tetrazol-5-yl]butoxy}-1,2-dihydroquinolin-2-one

• ChemBase ID: 165625
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1cc(cc2c1[nH]c(=O)cc2)OCCCCc1nnnn1C1CCCCC1
• Canonical SMILES: O=c1ccc2c([nH]1)ccc(c2)OCCCCc1nnnn1C1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h9-12,14,16H,1-8,13H2,(H,21,26)
• InChIKey: GHALECSGOJQOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[1-(^2H₁₁)cyclohexyl-1H-1,2,3,4-tetrazol-5-yl]butoxy}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-{4-[1-(^2H₁₁)cyclohexyl-1,2,3,4-tetrazol-5-yl]butoxy}-1H-quinolin-2-one
• Synonyms: 6-[4-(1-Cyclohexyl-d11-1H-tetrazol-5-yl)butoxy]-2(1H)-quinolinone; OPC 13015-d11; 3,4-Dehydro Cilostazol-d11

Database IDs

• PubChem SID: 162259758
• PubChem CID: 46935919

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.516326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3860893
• LogD (pH = 7.4): 3.3860896
• Log P: 3.3860896
• Molar Refractivity: 118.2282 cm^3
• Polarizability: 39.102802 Å^3
• Polar Surface Area: 81.93 Å^2

DETAILS

Toronto Research Chemicals - D229502

A labelled metabolite of Cilostazol.