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

• ChemBase ID: 226577
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C14H14N2O4/c1-19-13(17)8-20-9-4-5-11-10(7-9)14(18)16-6-2-3-12(16)15-11/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: VSIOHCQPLMTUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282487
• PubChem CID: 71753739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6700356
• LogD (pH = 7.4): 0.69006395
• Log P: 0.6903256
• Molar Refractivity: 72.4988 cm^3
• Polarizability: 26.814249 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds