LMPTP inhibitor 1 , CAS No.1908414-82-3

CAS: 1908414-82-3 Cat. No.: L1321085 Molecular Weight: 444.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)NCCCN4CCCCC4
• IUPAC Name: N,N-diethyl-4-[4-(3-piperidin-1-ylpropylamino)quinolin-2-yl]benzamide
• InChIKey: XISMYRQHGUUMGY-UHFFFAOYSA-N
• INCHI: 1S/C28H36N4O/c1-3-32(4-2)28(33)23-15-13-22(14-16-23)26-21-27(24-11-6-7-12-25(24)30-26)29-17-10-20-31-18-8-5-9-19-31/h6-7,11-16,21H,3-5,8-10,17-20H2,1-2H3,(H,29,30)
• Molecular Weight: 444.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Benzamides Benzoyl derivatives Secondary alkylarylamines Methylpyridines Piperidines N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Benzoic acid or derivatives - Benzamide - Benzoyl - Methylpyridine - Secondary aliphatic/aromatic amine - Benzenoid - Pyridine - Piperidine - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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: 444.600 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 444.289 Da
• Monoisotopic Mass: 444.289 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1