methyl 5-[({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)methyl]furan-2-carboxylate

• ChemBase ID: 226992
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C18H16N2O5/c1-23-18(22)15-7-5-12(25-15)10-24-11-4-6-14-13(9-11)17(21)20-8-2-3-16(20)19-14/h4-7,9H,2-3,8,10H2,1H3
• InChIKey: IAMQDGWQMWPJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282902
• PubChem CID: 71754134

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7536473
• LogD (pH = 7.4): 1.7743751
• Log P: 1.7746462
• Molar Refractivity: 90.5514 cm^3
• Polarizability: 33.261463 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds