2-[2-(diphenylmethyl)-1-azabicyclo[2.2.2]oct-3-ylidene]-1-(2-methoxyphenyl)-ethanone , CAS No.887109-77-5

CAS: 887109-77-5 Cat. No.: D669868 Molecular Weight: 423.5 PubChem CID: 11539085

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 5.3

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC=C1)C(=O)\C=C1/C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1
• IUPAC Name: (2E)-2-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-ylidene)-1-(2-methoxyphenyl)ethanone
• InChIKey: XBBNZGWNCBWFDK-LKUDQCMESA-N
• INCHI: 1S/C29H29NO2/c1-32-27-15-9-8-14-24(27)26(31)20-25-21-16-18-30(19-17-21)29(25)28(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,20-21,28-29H,16-19H2,1H3/b25-20+
• Isomeric SMILES: COC1=CC=CC=C1C(=O)/C=C/2\C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3
• PubChem CID: 11539085
• Molecular Weight: 423.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Quinuclidines Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl ketones Anisoles Aralkylamines Alkyl aryl ethers Piperidines Enones Acryloyl compounds Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Quinuclidine - Methoxybenzene - Aryl ketone - Alkyl aryl ether - Aralkylamine - Piperidine - Acryloyl-group - Enone - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Organoheterocyclic compound - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

MRGPRX1 Tchem Mas-related G-protein coupled receptor member X1 (2 Activities)

Discover Target: MRGPRX1

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

Mechanisms of Action