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

• ChemBase ID: 221996
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCCCc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NCCCc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(22-12-4-8-15-6-2-1-3-7-15)16-10-11-17-18(14-16)23-19-9-5-13-24(19)21(17)26/h1-3,6-7,10-11,14H,4-5,8-9,12-13H2,(H,22,25)
• InChIKey: CSYMLBCZQJIJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277906
• PubChem CID: 26644782

CALCULATED PROPERTIES

• Acid pKa: 13.951085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7556007
• LogD (pH = 7.4): 2.756132
• Log P: 2.7561388
• Molar Refractivity: 103.1256 cm^3
• Polarizability: 37.724396 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds