7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

• ChemBase ID: 226890
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C21H20N2O5/c1-26-18-8-5-13(10-19(18)27-2)17(24)12-28-14-6-7-16-15(11-14)21(25)23-9-3-4-20(23)22-16/h5-8,10-11H,3-4,9,12H2,1-2H3
• InChIKey: ZIOVESNLTUXFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
• IUPAC Traditional name: 7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

Database IDs

• PubChem SID: 164282800
• PubChem CID: 71754037

CALCULATED PROPERTIES

• Acid pKa: 16.736431
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.962596
• LogD (pH = 7.4): 1.9830606
• Log P: 1.9833281
• Molar Refractivity: 104.4732 cm^3
• Polarizability: 38.851475 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds