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

• ChemBase ID: 221404
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)Nc1ccc(C(=O)OC)cc1)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2ccc(cc2)C(=O)OC)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C24H23N3O5/c1-3-5-17-19(12-11-18-22(17)23(29)27-13-4-6-20(27)26-18)32-14-21(28)25-16-9-7-15(8-10-16)24(30)31-2/h3,7-12H,1,4-6,13-14H2,2H3,(H,25,28)
• InChIKey: BSOXQPZNKJMMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamido)benzoate
• IUPAC Traditional name: methyl 4-(2-{[9-oxo-8-(prop-2-en-1-yl)-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl]oxy}acetamido)benzoate

Database IDs

• PubChem SID: 164277314
• PubChem CID: 29147275

CALCULATED PROPERTIES

• Acid pKa: 12.224424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0713372
• LogD (pH = 7.4): 3.0806546
• Log P: 3.0807812
• Molar Refractivity: 122.3196 cm^3
• Polarizability: 44.655556 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds