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

• ChemBase ID: 187644
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: N12C(N(C(=O)c3c2cccc3)CCC)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: CCCN1C2c3ccc(c(c3C(=O)N2c2c(C1=O)cccc2)OC)OC
• InChI: InChI=1S/C20H20N2O4/c1-4-11-21-18-13-9-10-15(25-2)17(26-3)16(13)20(24)22(18)14-8-6-5-7-12(14)19(21)23/h5-10,18H,4,11H2,1-3H3
• InChIKey: MLNSXIBNLSOVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243554
• PubChem CID: 3332701

CALCULATED PROPERTIES

• Acid pKa: 14.971828
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6967573
• LogD (pH = 7.4): 2.6967573
• Log P: 2.6967573
• Molar Refractivity: 97.1014 cm^3
• Polarizability: 36.724174 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds