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

• ChemBase ID: 221353
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)NCc1ccccc1)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)NCc2ccccc2)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C23H23N3O3/c1-2-7-17-19(29-15-21(27)24-14-16-8-4-3-5-9-16)12-11-18-22(17)23(28)26-13-6-10-20(26)25-18/h2-5,8-9,11-12H,1,6-7,10,13-15H2,(H,24,27)
• InChIKey: RXYBVWFRZDLHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-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-benzyl-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: 164277263
• PubChem CID: 29147144

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.789736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7747638
• LogD (pH = 7.4): 2.7840884
• Log P: 2.7842088
• Molar Refractivity: 113.3485 cm^3
• Polarizability: 42.0563 Å^3
• Polar Surface Area: 71.0 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds