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

• ChemBase ID: 222162
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: n12c(=O)c3c(nc1CCC2)cc(C(=O)NC1CCCC1)cc3
• Canonical SMILES: O=C(c1ccc2c(c1)nc1n(c2=O)CCC1)NC1CCCC1
• InChI: InChI=1S/C17H19N3O2/c21-16(18-12-4-1-2-5-12)11-7-8-13-14(10-11)19-15-6-3-9-20(15)17(13)22/h7-8,10,12H,1-6,9H2,(H,18,21)
• InChIKey: JOSIATHMHFMWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278072
• PubChem CID: 26721945

CALCULATED PROPERTIES

• Acid pKa: 14.052991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6526003
• LogD (pH = 7.4): 1.6531309
• Log P: 1.6531378
• Molar Refractivity: 85.5702 cm^3
• Polarizability: 31.10257 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