N-[(3,4-dimethoxyphenyl)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: 221782
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c1(=O)n2c(nc3c1c(c(OCC(=O)NCc1cc(c(cc1)OC)OC)cc3)CC=C)CCC2
• Canonical SMILES: C=CCc1c(OCC(=O)NCc2ccc(c(c2)OC)OC)ccc2c1c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C25H27N3O5/c1-4-6-17-19(11-9-18-24(17)25(30)28-12-5-7-22(28)27-18)33-15-23(29)26-14-16-8-10-20(31-2)21(13-16)32-3/h4,8-11,13H,1,5-7,12,14-15H2,2-3H3,(H,26,29)
• InChIKey: BRKJDLNHLJJBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)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: 164277692
• PubChem CID: 29148242

CALCULATED PROPERTIES

• Acid pKa: 13.606465
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4594212
• LogD (pH = 7.4): 2.468746
• Log P: 2.4688663
• Molar Refractivity: 126.2749 cm^3
• Polarizability: 47.11317 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds