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

• ChemBase ID: 221360
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)Nc1c(OC)cccc1)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2ccccc2OC)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C23H23N3O4/c1-3-7-15-18(30-14-21(27)25-16-8-4-5-9-19(16)29-2)12-11-17-22(15)23(28)26-13-6-10-20(26)24-17/h3-5,8-9,11-12H,1,6-7,10,13-14H2,2H3,(H,25,27)
• InChIKey: BLCDZAZSPUYWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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: 164277270
• PubChem CID: 29147160

CALCULATED PROPERTIES

• Acid pKa: 11.619544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9101887
• LogD (pH = 7.4): 2.9194877
• Log P: 2.919633
• Molar Refractivity: 116.7575 cm^3
• Polarizability: 42.735603 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds