9-oxo-N-(pyridin-4-ylmethyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

• ChemBase ID: 222432
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCc1ccncc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NCc1ccncc1
• InChI: InChI=1S/C18H16N4O2/c23-17(20-11-12-5-7-19-8-6-12)13-3-4-14-15(10-13)21-16-2-1-9-22(16)18(14)24/h3-8,10H,1-2,9,11H2,(H,20,23)
• InChIKey: NXIKMUDHVRMWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-(pyridin-4-ylmethyl)-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
• IUPAC Traditional name: 9-oxo-N-(pyridin-4-ylmethyl)-1H,2H,3H-pyrrolo[2,1-b]quinazoline-6-carboxamide

Database IDs

• PubChem SID: 164278342
• PubChem CID: 26643216

CALCULATED PROPERTIES

• Acid pKa: 13.883349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.695016
• LogD (pH = 7.4): 0.8036087
• Log P: 0.8052366
• Molar Refractivity: 91.6127 cm^3
• Polarizability: 33.156467 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds