N-(3-acetamidophenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide

• ChemBase ID: 221459
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)Nc1cc(NC(=O)C)ccc1)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2cccc(c2)NC(=O)C)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C24H24N4O4/c1-3-6-18-20(11-10-19-23(18)24(31)28-12-5-9-21(28)27-19)32-14-22(30)26-17-8-4-7-16(13-17)25-15(2)29/h3-4,7-8,10-11,13H,1,5-6,9,12,14H2,2H3,(H,25,29)(H,26,30)
• InChIKey: VSYFKEKQHFPSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamidophenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide
• IUPAC Traditional name: N-(3-acetamidophenyl)-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide

Database IDs

• PubChem SID: 164277369
• PubChem CID: 29147403

CALCULATED PROPERTIES

• Acid pKa: 12.466863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3055706
• LogD (pH = 7.4): 2.3148906
• Log P: 2.3150146
• Molar Refractivity: 125.1573 cm^3
• Polarizability: 45.105103 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds