9,10-dimethoxy-6-(4-methoxyphenyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase ID: 186201
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: N12C(N(C(=O)c3c2cccc3)c2ccc(cc2)OC)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2ccccc2N2C1c1ccc(c(c1C2=O)OC)OC
• InChI: InChI=1S/C24H20N2O5/c1-29-15-10-8-14(9-11-15)25-22-17-12-13-19(30-2)21(31-3)20(17)24(28)26(22)18-7-5-4-6-16(18)23(25)27/h4-13,22H,1-3H3
• InChIKey: LSNRFFIBXFVZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-6-(4-methoxyphenyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC Traditional name: 9,10-dimethoxy-6-(4-methoxyphenyl)-6aH-isoindolo[2,1-a]quinazoline-5,11-dione

Database IDs

• PubChem SID: 164242111
• PubChem CID: 3305084

CALCULATED PROPERTIES

• Acid pKa: 14.442277
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3177142
• LogD (pH = 7.4): 3.3177142
• Log P: 3.3177142
• Molar Refractivity: 114.0696 cm^3
• Polarizability: 43.485104 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds