AS2QT83Y3Z , CAS No.757173-38-9

CAS: 757173-38-9 Cat. No.: A669069 Fórmula: C₂₄H₂₄NO₃⁺ Peso molecular: 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

Sinónimos

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

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

4.3

Nombres e identificadores

Sonrisas canónicas

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

Isómeros SMILES

COC1=C(C=C2C(=C1)CC(C2=O)CC3=CC=[N+](C=C3)CC4=CC=CC=C4)OC

Peso molecular

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
    • Clase Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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