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

• ChemBase ID: 186219
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: N12C(N(C(=O)c3c2cccc3)c2c(OC)cccc2)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2N(C(=O)c2c1cccc2)c1ccccc1OC
• InChI: InChI=1S/C24H20N2O5/c1-29-18-11-7-6-10-17(18)26-22-15-12-13-19(30-2)21(31-3)20(15)24(28)25(22)16-9-5-4-8-14(16)23(26)27/h4-13,22H,1-3H3
• InChIKey: PXXSZNCMWLRCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242129
• PubChem CID: 3798136

CALCULATED PROPERTIES

• Acid pKa: 14.380977
• 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: 43.487392 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