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

• ChemBase ID: 220126
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)COc1ccc2c(c1)c(=O)n1c(n2)CCC1)C
• InChI: InChI=1S/C16H18N2O4/c1-10(2)22-15(19)9-21-11-5-6-13-12(8-11)16(20)18-7-3-4-14(18)17-13/h5-6,8,10H,3-4,7,9H2,1-2H3
• InChIKey: HCIQTTBQJWXORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276036
• PubChem CID: 17571972

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4434186
• LogD (pH = 7.4): 1.4634469
• Log P: 1.4637086
• Molar Refractivity: 81.6662 cm^3
• Polarizability: 30.473787 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