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

• ChemBase ID: 228106
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)NCc1n(ccc1)C
• Canonical SMILES: O=C(NCc1cccn1C)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C19H20N4O3/c1-22-8-2-4-13(22)11-20-18(24)12-26-14-6-7-16-15(10-14)19(25)23-9-3-5-17(23)21-16/h2,4,6-8,10H,3,5,9,11-12H2,1H3,(H,20,24)
• InChIKey: XXFLZTVEYXJFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284016
• PubChem CID: 71755223

CALCULATED PROPERTIES

• Acid pKa: 12.940907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88868225
• LogD (pH = 7.4): 0.90893364
• Log P: 0.9091994
• Molar Refractivity: 98.5942 cm^3
• Polarizability: 36.273422 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds