N-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}pyridine-4-carboxamide

• ChemBase ID: 193048
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1(c(c2c(c1C)c(=O)cccc2OCC)C)NC(=O)c1ccncc1
• Canonical SMILES: CCOc1cccc(=O)c2c1c(C)n(c2C)NC(=O)c1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-4-25-16-7-5-6-15(23)17-12(2)22(13(3)18(16)17)21-19(24)14-8-10-20-11-9-14/h5-11H,4H2,1-3H3,(H,21,24)
• InChIKey: FUJUSWRRBGCWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{8-ethoxy-1,3-dimethyl-4-oxo-2H,4H-cyclohepta[c]pyrrol-2-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl}pyridine-4-carboxamide

Database IDs

• PubChem SID: 164248958
• PubChem CID: 906410

CALCULATED PROPERTIES

• Acid pKa: 10.830422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0171475
• LogD (pH = 7.4): 1.0171747
• Log P: 1.0173197
• Molar Refractivity: 100.3781 cm^3
• Polarizability: 35.777565 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds