AS2QT83Y3Z , CAS No.757173-38-9

CAS: 757173-38-9 Cat. No.: A669069 Molecular Weight: 374.5

Synonyms

AS2QT83Y3Z | UNII-AS2QT83Y3Z | Donepezil hydrochloride impurity E [EP] | 1-Benzyl-4-(((2RS)-5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)pyridin-1-ium | 4-((2,3-Dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)methyl)-1-(phenylmethyl)pyridinium | Pyridin

Storage

Room temperature

Specifications

Synonyms

AS2QT83Y3Z | UNII-AS2QT83Y3Z | Donepezil hydrochloride impurity E [EP] | 1-Benzyl-4-(((2RS)-5, 6-dimethoxy-1-oxo-2, 3-dihydro-1H-inden-2-yl)methyl)pyridin-1-ium | 4-((2, 3-Dihydro-5, 6-dimethoxy-1-oxo-1H-inden-2-yl)methyl)-1-(phenylmethyl)pyridinium | Pyridin

Storage

Room temperature

Product Properties

• ALogP: 4.3

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=[N+](C=C3)CC4=CC=CC=C4)OC
• IUPAC Name: 2-[(1-benzylpyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
• InChIKey: RCRQOFLAAVCAGE-UHFFFAOYSA-N
• INCHI: 1S/C24H24NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-11,14-15,20H,12-13,16H2,1-2H3/q+1
• Isomeric SMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=[N+](C=C3)CC4=CC=CC=C4)OC
• Molecular Weight: 374.5
• Reaxy-Rn: 9224799
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9224799&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Pyridinium derivatives Benzene and substituted derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indanone - Anisole - Phenol ether - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Pyridinium - Heteroaromatic compound - Ketone - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 374.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 374.176 Da
• Monoisotopic Mass: 374.176 Da
• Topological Polar Surface Area: 39.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 1
• Complexity: 510.000
• 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