2,3-dimethoxy-6-(4-methoxyphenyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase ID: 186190
• Molecular Formular: C24H20N2O5
• Molecular Mass: 416.426
• Monoisotopic Mass: 416.13722175
• SMILES: N12C(N(C(=O)c3c2cc(c(c3)OC)OC)c2ccc(cc2)OC)c2c(C1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2cc(OC)c(cc2N2C1c1ccccc1C2=O)OC
• InChI: InChI=1S/C24H20N2O5/c1-29-15-10-8-14(9-11-15)25-22-16-6-4-5-7-17(16)23(27)26(22)19-13-21(31-3)20(30-2)12-18(19)24(25)28/h4-13,22H,1-3H3
• InChIKey: JKJPMNHFYBDYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-6-(4-methoxyphenyl)-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC Traditional name: 2,3-dimethoxy-6-(4-methoxyphenyl)-6aH-isoindolo[2,1-a]quinazoline-5,11-dione

Database IDs

• PubChem SID: 164242100
• PubChem CID: 4358326

CALCULATED PROPERTIES

• Acid pKa: 14.599711
• 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: 43.482475 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