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

• ChemBase ID: 201587
• Molecular Formular: C22H18N2O5
• Molecular Mass: 390.38872
• Monoisotopic Mass: 390.12157169
• SMILES: N12C(N(C(=O)c3c2cccc3)Cc2occc2)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2N(Cc2ccco2)C(=O)c2c1cccc2
• InChI: InChI=1S/C22H18N2O5/c1-27-17-10-9-15-18(19(17)28-2)22(26)24-16-8-4-3-7-14(16)21(25)23(20(15)24)12-13-6-5-11-29-13/h3-11,20H,12H2,1-2H3
• InChIKey: DKIYHSXYZRYVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257497
• PubChem CID: 3572273

CALCULATED PROPERTIES

• Acid pKa: 14.947711
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6021469
• LogD (pH = 7.4): 2.6021469
• Log P: 2.6021469
• Molar Refractivity: 104.8323 cm^3
• Polarizability: 39.52002 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds