2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-6-ol

• ChemBase ID: 170417
• Molecular Formular: C23H25N5O6
• Molecular Mass: 467.4745
• Monoisotopic Mass: 467.18048355
• SMILES: c1(c(cc2c(c1)nc(nc2N)N1CCN(CC1)C(=O)C1COc2c(O1)ccc(c2)O)OC)OC
• Canonical SMILES: COc1cc2c(N)nc(nc2cc1OC)N1CCN(CC1)C(=O)C1COc2c(O1)ccc(c2)O
• InChI: InChI=1S/C23H25N5O6/c1-31-17-10-14-15(11-18(17)32-2)25-23(26-21(14)24)28-7-5-27(6-8-28)22(30)20-12-33-19-9-13(29)3-4-16(19)34-20/h3-4,9-11,20,29H,5-8,12H2,1-2H3,(H2,24,25,26)
• InChIKey: UQIVDURXFIFFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-6-ol
• IUPAC Traditional name: 2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]-2,3-dihydro-1,4-benzodioxin-6-ol
• Synonyms: 1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-[(2,3-dihydro-7-hydroxy-1,4-benzodioxin-2-yl)carbonyl-piperazine; 7'-Hydroxy Doxazosin

Database IDs

• CAS Number: 102932-28-5
• PubChem SID: 164226327
• PubChem CID: 128216

CALCULATED PROPERTIES

• Acid pKa: 9.868658
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 0.32870927
• LogD (pH = 7.4): 1.6053349
• Log P: 1.8321937
• Molar Refractivity: 123.6192 cm^3
• Polarizability: 47.59615 Å^3
• Polar Surface Area: 132.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941770

A metabolite of Doxazosin.