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

• ChemBase ID: 222083
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)Nc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)Nc1ccccc1
• InChI: InChI=1S/C18H15N3O2/c22-17(19-13-5-2-1-3-6-13)12-8-9-14-15(11-12)20-16-7-4-10-21(16)18(14)23/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,22)
• InChIKey: PIOHKDSLWCVCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277993
• PubChem CID: 8713699

CALCULATED PROPERTIES

• Acid pKa: 11.758551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3155434
• LogD (pH = 7.4): 2.3159804
• Log P: 2.3160043
• Molar Refractivity: 90.7154 cm^3
• Polarizability: 32.38481 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds