9,10-dimethoxy-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase ID: 186374
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: N12C(NC(=O)c3c2cccc3)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2NC(=O)c2c1cccc2
• InChI: InChI=1S/C17H14N2O4/c1-22-12-8-7-10-13(14(12)23-2)17(21)19-11-6-4-3-5-9(11)16(20)18-15(10)19/h3-8,15H,1-2H3,(H,18,20)
• InChIKey: ABHXTCWVNDYPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC Traditional name: 9,10-dimethoxy-6H,6aH-isoindolo[2,1-a]quinazoline-5,11-dione

Database IDs

• PubChem SID: 164242284
• PubChem CID: 5238427

CALCULATED PROPERTIES

• Acid pKa: 10.348235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5937455
• LogD (pH = 7.4): 1.5933177
• Log P: 1.593751
• Molar Refractivity: 82.9321 cm^3
• Polarizability: 31.219336 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds