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

• ChemBase ID: 222692
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1cc(c(cc1)OC)OC)cc3
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C20H19N3O4/c1-26-16-8-6-13(11-17(16)27-2)21-19(24)12-5-7-14-15(10-12)22-18-4-3-9-23(18)20(14)25/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,24)
• InChIKey: UFPORTCWAXDDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278602
• PubChem CID: 26736947

CALCULATED PROPERTIES

• Acid pKa: 11.18892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0002003
• LogD (pH = 7.4): 2.000589
• Log P: 2.0006618
• Molar Refractivity: 103.6418 cm^3
• Polarizability: 37.449604 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds