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

• ChemBase ID: 222112
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1c(OC)cccc1)cc3
• Canonical SMILES: COc1ccccc1NC(=O)c1ccc2c(c1)nc1n(c2=O)CCC1
• InChI: InChI=1S/C19H17N3O3/c1-25-16-6-3-2-5-14(16)21-18(23)12-8-9-13-15(11-12)20-17-7-4-10-22(17)19(13)24/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,21,23)
• InChIKey: RDQCEYZVLYWKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278022
• PubChem CID: 9362786

CALCULATED PROPERTIES

• Acid pKa: 10.911531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1578712
• LogD (pH = 7.4): 2.1582003
• Log P: 2.158333
• Molar Refractivity: 97.1786 cm^3
• Polarizability: 34.914917 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