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

• ChemBase ID: 227720
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)Nc1ncc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cn1)C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H18N4O3/c1-12-4-7-16(20-10-12)22-18(24)11-26-13-5-6-15-14(9-13)19(25)23-8-2-3-17(23)21-15/h4-7,9-10H,2-3,8,11H2,1H3,(H,20,22,24)
• InChIKey: YNPXQBJSGZGTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283630
• PubChem CID: 71754842

CALCULATED PROPERTIES

• Acid pKa: 11.67993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8142514
• LogD (pH = 7.4): 1.8682033
• Log P: 1.86894
• Molar Refractivity: 99.2048 cm^3
• Polarizability: 35.82526 Å^3
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds