N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 220081
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)COc2ccc3c(c2)c(=O)n2c(n3)CCC2)ccc1OC
• InChI: InChI=1S/C23H25N3O5/c1-29-19-8-5-15(12-20(19)30-2)9-10-24-22(27)14-31-16-6-7-18-17(13-16)23(28)26-11-3-4-21(26)25-18/h5-8,12-13H,3-4,9-11,14H2,1-2H3,(H,24,27)
• InChIKey: CEGMVHKLHKRLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164275991
• PubChem CID: 17571934

CALCULATED PROPERTIES

• Acid pKa: 14.415339
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6384395
• LogD (pH = 7.4): 1.6586921
• Log P: 1.6589568
• Molar Refractivity: 116.7426 cm^3
• Polarizability: 43.69127 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds