N-[(4-methoxyphenyl)methyl]-2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamide

• ChemBase ID: 221483
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)NCc1ccc(cc1)OC)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)NCc2ccc(cc2)OC)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C24H25N3O4/c1-3-5-18-20(12-11-19-23(18)24(29)27-13-4-6-21(27)26-19)31-15-22(28)25-14-16-7-9-17(30-2)10-8-16/h3,7-12H,1,4-6,13-15H2,2H3,(H,25,28)
• InChIKey: WDAHXMZFXCQGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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: 164277393
• PubChem CID: 29147458

CALCULATED PROPERTIES

• Acid pKa: 13.688573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6170924
• LogD (pH = 7.4): 2.6264172
• Log P: 2.6265376
• Molar Refractivity: 119.8117 cm^3
• Polarizability: 44.58112 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds