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

• ChemBase ID: 187826
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N12C(N(C(=O)c3c2cccc3)CCN(CC)CC)c2c(C1=O)c(c(cc2)OC)OC
• Canonical SMILES: CCN(CCN1C(=O)c2ccccc2N2C1c1ccc(c(c1C2=O)OC)OC)CC
• InChI: InChI=1S/C23H27N3O4/c1-5-24(6-2)13-14-25-21-16-11-12-18(29-3)20(30-4)19(16)23(28)26(21)17-10-8-7-9-15(17)22(25)27/h7-12,21H,5-6,13-14H2,1-4H3
• InChIKey: SLICQNPSYDKJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243736
• PubChem CID: 3830074

CALCULATED PROPERTIES

• Acid pKa: 14.967304
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.48247764
• LogD (pH = 7.4): 1.2199517
• Log P: 2.5496874
• Molar Refractivity: 115.3451 cm^3
• Polarizability: 43.766033 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds