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

• ChemBase ID: 222600
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NC(c1ccccc1)C)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NC(c1ccccc1)C
• InChI: InChI=1S/C20H19N3O2/c1-13(14-6-3-2-4-7-14)21-19(24)15-9-10-16-17(12-15)22-18-8-5-11-23(18)20(16)25/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,21,24)
• InChIKey: RTQDFDIZOAIHFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278510
• PubChem CID: 17497694

CALCULATED PROPERTIES

• Acid pKa: 14.028959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4389484
• LogD (pH = 7.4): 2.4394772
• Log P: 2.4394841
• Molar Refractivity: 98.1884 cm^3
• Polarizability: 35.88108 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds