N~3~-(tert-butyl)-N~2~-(4-methylphenyl)-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide , CAS No.318517-14-5

CAS: 318517-14-5 Cat. No.: N974146 Peso molecular: 365.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)NC(=O)N2CC3=CC=CC=C3CC2C(=O)NC(C)(C)C
• IUPAC Name: 3-N-tert-butyl-2-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
• InChIKey: GRSWDZFYUJSJPS-UHFFFAOYSA-N
• INCHI: 1S/C22H27N3O2/c1-15-9-11-18(12-10-15)23-21(27)25-14-17-8-6-5-7-16(17)13-19(25)20(26)24-22(2,3)4/h5-12,19H,13-14H2,1-4H3,(H,23,27)(H,24,26)
• Peso molecular: 365.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Tetrahydroisoquinolines N-phenylureas Toluenes Ureas Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - N-phenylurea - Tetrahydroisoquinoline - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Urea - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 365.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 365.21 Da
• Monoisotopic Mass: 365.21 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 534.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1