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

• ChemBase ID: 222136
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NCc1cnccc1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NCc1cccnc1
• InChI: InChI=1S/C18H16N4O2/c23-17(20-11-12-3-1-7-19-10-12)13-5-6-14-15(9-13)21-16-4-2-8-22(16)18(14)24/h1,3,5-7,9-10H,2,4,8,11H2,(H,20,23)
• InChIKey: AHFUURFIXZLMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278046
• PubChem CID: 26643226

CALCULATED PROPERTIES

• Acid pKa: 13.8543215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73217183
• LogD (pH = 7.4): 0.8042161
• Log P: 0.8052366
• Molar Refractivity: 91.6127 cm^3
• Polarizability: 33.15672 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