2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 220306
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)COc2ccc3c(c2)c(=O)n2c(n3)CCC2)cc(c1OC)OC
• InChI: InChI=1S/C22H23N3O6/c1-28-17-9-13(10-18(29-2)21(17)30-3)23-20(26)12-31-14-6-7-16-15(11-14)22(27)25-8-4-5-19(25)24-16/h6-7,9-11H,4-5,8,12H2,1-3H3,(H,23,26)
• InChIKey: FFWAZCHRFAWJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164276216
• PubChem CID: 17572128

CALCULATED PROPERTIES

• Acid pKa: 12.47351
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.485205
• LogD (pH = 7.4): 1.5054514
• Log P: 1.5057197
• Molar Refractivity: 115.3966 cm^3
• Polarizability: 42.55761 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds