6-[3-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)propoxy]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 175908
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1n(c(nn1)CCCOc1cc2c(cc1)NC(=O)CC2)C1CCCCC1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)OCCCc1nnnn1C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c25-19-11-8-14-13-16(9-10-17(14)20-19)26-12-4-7-18-21-22-23-24(18)15-5-2-1-3-6-15/h9-10,13,15H,1-8,11-12H2,(H,20,25)
• InChIKey: DYTAJMIPFFMXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)propoxy]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-[3-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: OPC 3930; 6-[3-(1-Cyclohexyl-1H-tetrazol-5-yl)propoxy]-3,4-dihydro-2(1H)-quinolinone

Database IDs

• CAS Number: 78876-16-1
• PubChem SID: 164231818
• PubChem CID: 12941267

CALCULATED PROPERTIES

• Acid pKa: 14.416281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8609972
• LogD (pH = 7.4): 2.8609974
• Log P: 2.8609974
• Molar Refractivity: 112.5339 cm^3
• Polarizability: 37.359325 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O667480

A metabolite of Cilostazol (C441500), used as internal standard.

REFERENCES

• Akiyama, H., et al.: Arzneim.-Forsch./Drug Res., 35, 1133 (1985)
• Akiyama, H., et al.: J. Chromatogr., 338, 456 (1985)