N-(5-acetamido-2-methoxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

• ChemBase ID: 227393
• Molecular Formular: C22H22N4O5
• Molecular Mass: 422.43388
• Monoisotopic Mass: 422.15901982
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)NC(=O)C
• InChI: InChI=1S/C22H22N4O5/c1-13(27)23-14-5-8-19(30-2)18(10-14)25-21(28)12-31-15-6-7-17-16(11-15)22(29)26-9-3-4-20(26)24-17/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: QZQFXRWFVHZUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-methoxyphenyl)-2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide
• IUPAC Traditional name: N-(5-acetamido-2-methoxyphenyl)-2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamide

Database IDs

• PubChem SID: 164283303
• PubChem CID: 71754522

CALCULATED PROPERTIES

• Acid pKa: 11.48298
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0382576
• LogD (pH = 7.4): 1.0584737
• Log P: 1.0587726
• Molar Refractivity: 117.3332 cm^3
• Polarizability: 42.3896 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds