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

• ChemBase ID: 186293
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: N12C(N(C(=O)c3c2cccc3)c2c(C)cccc2)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2N(C(=O)c2c1cccc2)c1ccccc1C
• InChI: InChI=1S/C24H20N2O4/c1-14-8-4-6-10-17(14)25-22-16-12-13-19(29-2)21(30-3)20(16)24(28)26(22)18-11-7-5-9-15(18)23(25)27/h4-13,22H,1-3H3
• InChIKey: ZBODKWBGKJBLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242203
• PubChem CID: 4564844

CALCULATED PROPERTIES

• Acid pKa: 14.433002
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.988807
• LogD (pH = 7.4): 3.9888067
• Log P: 3.988807
• Molar Refractivity: 112.6476 cm^3
• Polarizability: 42.722214 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds