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

• ChemBase ID: 222095
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCc1ccccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NCc1ccccc1
• InChI: InChI=1S/C19H17N3O2/c23-18(20-12-13-5-2-1-3-6-13)14-8-9-15-16(11-14)21-17-7-4-10-22(17)19(15)24/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,20,23)
• InChIKey: AALCHVNOEUEIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278005
• PubChem CID: 8713212

CALCULATED PROPERTIES

• Acid pKa: 13.922516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0223725
• LogD (pH = 7.4): 2.0229023
• Log P: 2.022909
• Molar Refractivity: 93.7696 cm^3
• Polarizability: 34.04154 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