1-{1-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-4-phenyl-1,4-diazepane

• ChemBase ID: 174161
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1ccc2c(n1)n(cc2C(=O)N1CCN(CCC1)c1ccccc1)C
• Canonical SMILES: O=C(c1cn(c2c1cccn2)C)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-22-15-18(17-9-5-10-21-19(17)22)20(25)24-12-6-11-23(13-14-24)16-7-3-2-4-8-16/h2-5,7-10,15H,6,11-14H2,1H3
• InChIKey: PNYVPJRHGPBWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl}-4-phenyl-1,4-diazepane
• IUPAC Traditional name: 1-{1-methylpyrrolo[2,3-b]pyridine-3-carbonyl}-4-phenyl-1,4-diazepane
• Synonyms: 1-Methylpyrrolo[2,3-b]pyridine-3-carboxylic Acid N-Phenyl Homopiperazine Amide

Database IDs

• PubChem SID: 164230071
• PubChem CID: 71750541

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.453997
• LogD (pH = 7.4): 2.540455
• Log P: 2.5416656
• Molar Refractivity: 100.1227 cm^3
• Polarizability: 37.79479 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M326165

A N-heteroaryl substituted homopiperazine as buildings blocks for potential new pharmacological entities.