6-(3,5-dimethylphenyl)-9,10-dimethoxy-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione

• ChemBase ID: 186147
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: N12C(N(C(=O)c3c2cccc3)c2cc(cc(c2)C)C)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2N(c2cc(C)cc(c2)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C25H22N2O4/c1-14-11-15(2)13-16(12-14)26-23-18-9-10-20(30-3)22(31-4)21(18)25(29)27(23)19-8-6-5-7-17(19)24(26)28/h5-13,23H,1-4H3
• InChIKey: QVZFMJZZEOVFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dimethylphenyl)-9,10-dimethoxy-5H,6H,6aH,11H-isoindolo[2,1-a]quinazoline-5,11-dione
• IUPAC Traditional name: 6-(3,5-dimethylphenyl)-9,10-dimethoxy-6aH-isoindolo[2,1-a]quinazoline-5,11-dione

Database IDs

• PubChem SID: 164242057
• PubChem CID: 3759080

CALCULATED PROPERTIES

• Acid pKa: 14.428999
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5022283
• LogD (pH = 7.4): 4.5022283
• Log P: 4.5022283
• Molar Refractivity: 117.6888 cm^3
• Polarizability: 44.48518 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