N-[(4-methoxyphenyl)methyl]-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222290
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCc1ccc(cc1)OC)cc3
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C20H19N3O3/c1-26-15-7-4-13(5-8-15)12-21-19(24)14-6-9-16-17(11-14)22-18-3-2-10-23(18)20(16)25/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)
• InChIKey: IAWRDUKOVNXHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278200
• PubChem CID: 9096277

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.944369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8647013
• LogD (pH = 7.4): 1.8652309
• Log P: 1.8652377
• Molar Refractivity: 100.2328 cm^3
• Polarizability: 36.5695 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds