N-{[2-(morpholin-4-ylacetyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}cyclohexanecarboxamide , CAS No.301354-87-0

CAS: 301354-87-0 Cat. No.: N1025567 Molecular Weight: 399.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)C(=O)NCC2C3=CC=CC=C3CCN2C(=O)CN4CCOCC4
• IUPAC Name: N-[[2-(2-morpholin-4-ylacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
• InChIKey: ILIOLFTVDZBWQL-UHFFFAOYSA-N
• INCHI: 1S/C23H33N3O3/c27-22(17-25-12-14-29-15-13-25)26-11-10-18-6-4-5-9-20(18)21(26)16-24-23(28)19-7-2-1-3-8-19/h4-6,9,19,21H,1-3,7-8,10-17H2,(H,24,28)
• Molecular Weight: 399.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Alpha amino acids and derivatives Morpholines Benzenoids Tertiary carboxylic acid amides Trialkylamines Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Tetrahydroisoquinoline - Morpholine - Oxazinane - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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

Chemical and Physical Properties

• Molecular Weight: 399.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 399.252 Da
• Monoisotopic Mass: 399.252 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 558.000
• 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