mAChR-IN-1 - ≥98% , CAS No.119391-56-9

CAS: 119391-56-9 Cat. No.: M1055984 Molecular Weight: 488.4 PubChem CID: 14479846

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)I
• IUPAC Name: 3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
• InChIKey: WJLRTFJPHDSXAF-UHFFFAOYSA-N
• INCHI: 1S/C23H25IN2O2/c24-20-8-6-17(7-9-20)16-26-14-11-19(12-15-26)23(18-4-2-1-3-5-18)13-10-21(27)25-22(23)28/h1-9,19H,10-16H2,(H,25,27,28)
• Isomeric SMILES: C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)I
• PubChem CID: 14479846
• Molecular Weight: 488.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylpiperidines Benzylamines Piperidinediones Phenylmethylamines Aralkylamines Delta lactams Iodobenzenes Aryl iodides N-unsubstituted carboxylic acid imides Dicarboximides Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Phenylpiperidine - Benzylamine - Piperidinedione - Phenylmethylamine - Iodobenzene - Aralkylamine - Halobenzene - Delta-lactam - Piperidinone - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-unsubstituted - Carboxylic acid imide - Dicarboximide - Amino acid or derivatives - Tertiary aliphatic amine - Lactam - Tertiary amine - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organoiodide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 488.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 488.096 Da
• Monoisotopic Mass: 488.096 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 561.000
• 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