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

• ChemBase ID: 221698
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: COc1cc2ncn(c(=O)c2cc1OC)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H24N4O5/c1-31-19-7-16-17(8-20(19)32-2)24-13-26(23(16)30)12-22(29)25-9-14-6-15(11-25)18-4-3-5-21(28)27(18)10-14/h3-5,7-8,13-15H,6,9-12H2,1-2H3
• InChIKey: KFMHQQSBAPRORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277608
• PubChem CID: 42648877

CALCULATED PROPERTIES

• Acid pKa: 16.229757
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.33602118
• LogD (pH = 7.4): -0.33551347
• Log P: -0.33550698
• Molar Refractivity: 120.6576 cm^3
• Polarizability: 43.781178 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds