ethyl 2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetate

• ChemBase ID: 220236
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C15H16N2O4/c1-2-20-14(18)9-21-10-5-6-12-11(8-10)15(19)17-7-3-4-13(17)16-12/h5-6,8H,2-4,7,9H2,1H3
• InChIKey: AHLMXAULTUQJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276146
• PubChem CID: 17572061

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0268435
• LogD (pH = 7.4): 1.0468719
• Log P: 1.0471336
• Molar Refractivity: 77.2474 cm^3
• Polarizability: 28.643108 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds