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

• ChemBase ID: 199437
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: N12C(N(C(=O)c3c2cccc3)Cc2ccccc2)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2N(Cc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C24H20N2O4/c1-29-19-13-12-17-20(21(19)30-2)24(28)26-18-11-7-6-10-16(18)23(27)25(22(17)26)14-15-8-4-3-5-9-15/h3-13,22H,14H2,1-2H3
• InChIKey: AUBHAGXUEYJXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255347
• PubChem CID: 3740845

CALCULATED PROPERTIES

• Acid pKa: 14.954914
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5419002
• LogD (pH = 7.4): 3.5419002
• Log P: 3.5419002
• Molar Refractivity: 112.4414 cm^3
• Polarizability: 42.61727 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds