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

• ChemBase ID: 222447
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCCc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NCCc1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-19(21-11-10-14-5-2-1-3-6-14)15-8-9-16-17(13-15)22-18-7-4-12-23(18)20(16)25/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,21,24)
• InChIKey: VYZXLGDSGZJPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278357
• PubChem CID: 25297507

CALCULATED PROPERTIES

• Acid pKa: 13.946671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3110323
• LogD (pH = 7.4): 2.3115633
• Log P: 2.3115702
• Molar Refractivity: 98.5246 cm^3
• Polarizability: 35.883602 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds