(1S,9R)-11-[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227878
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n12c([C@@H]3CN(Cc4[nH]c(=O)c5c(n4)cc(c(c5)OC)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc2c(cc1OC)nc([nH]c2=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H24N4O4/c1-29-18-7-15-16(8-19(18)30-2)23-20(24-22(15)28)12-25-9-13-6-14(11-25)17-4-3-5-21(27)26(17)10-13/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,23,24,28)
• InChIKey: WQYFEBXZBRJBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283788
• PubChem CID: 71754996

CALCULATED PROPERTIES

• Acid pKa: 9.673421
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.74138737
• LogD (pH = 7.4): 0.21230394
• Log P: 0.2626213
• Molar Refractivity: 115.9802 cm^3
• Polarizability: 42.214214 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds