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

• ChemBase ID: 221942
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1ccc(cc1)OC)cc3
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C19H17N3O3/c1-25-14-7-5-13(6-8-14)20-18(23)12-4-9-15-16(11-12)21-17-3-2-10-22(17)19(15)24/h4-9,11H,2-3,10H2,1H3,(H,20,23)
• InChIKey: JZRSGVOVFHAPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277852
• PubChem CID: 8760336

CALCULATED PROPERTIES

• Acid pKa: 11.559524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.157872
• LogD (pH = 7.4): 2.1582987
• Log P: 2.158333
• Molar Refractivity: 97.1786 cm^3
• Polarizability: 34.912884 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds