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

• ChemBase ID: 221658
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)Nc1c(cc(cc1)OC)OC)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)Nc2ccc(cc2OC)OC)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C24H25N3O5/c1-4-6-16-19(11-10-18-23(16)24(29)27-12-5-7-21(27)25-18)32-14-22(28)26-17-9-8-15(30-2)13-20(17)31-3/h4,8-11,13H,1,5-7,12,14H2,2-3H3,(H,26,28)
• InChIKey: AERWCQSRWMQWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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: 164277568
• PubChem CID: 29147921

CALCULATED PROPERTIES

• Acid pKa: 11.861374
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7525175
• LogD (pH = 7.4): 2.761827
• Log P: 2.7619617
• Molar Refractivity: 123.2207 cm^3
• Polarizability: 45.26761 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds