Naronapride , Serotonin 4 (5-HT4) receptor agonist, CAS No.860174-12-5, Serotonin 4 (5-HT4) receptor agonist

CAS: 860174-12-5 Cat. No.: N671095 Molecular Weight: 537.1 PubChem CID: 11237985

Synonyms

Naronapride | Q27236096 | NARONAPRIDE [INN] | UNII-058896B00B | Naronapride [USAN:INN] | 1-PIPERIDINEHEXANOIC ACID, 4-((4-AMINO-5-CHLORO-2-METHOXYBENZOYL)AMINO)-3-METHOXY-, 1-AZABICYCLO(2.2.2)OCT-3-YL ESTER, (3S,4R)- | SCHEMBL731063 | (3R)-1-azabicyclo(2.

Storage

Room temperature

Specifications

Synonyms

Naronapride | Q27236096 | NARONAPRIDE [INN] | UNII-058896B00B | Naronapride [USAN:INN] | 1-PIPERIDINEHEXANOIC ACID, 4-((4-AMINO-5-CHLORO-2-METHOXYBENZOYL)AMINO)-3-METHOXY-, 1-AZABICYCLO(2.2.2)OCT-3-YL ESTER, (3S, 4R)- | SCHEMBL731063 | (3R)-1-azabicyclo(2.

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Serotonin 4 (5-HT4) receptor agonist

Product Properties

• ALogP: 2.8

Names and Identifiers

• Canonical Smiles: COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCCCC(=O)OC3CN4CCC3CC4
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate
• InChIKey: VGDDOIZXGFJDRC-VJTSUQJLSA-N
• INCHI: 1S/C27H41ClN4O5/c1-35-23-15-21(29)20(28)14-19(23)27(34)30-22-9-13-31(17-25(22)36-2)10-5-3-4-6-26(33)37-24-16-32-11-7-18(24)8-12-32/h14-15,18,22,24-25H,3-13,16-17,29H2,1-2H3,(H,30,34)/t22-,24+,25+/m1/s1
• Isomeric SMILES: CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCCCC(=O)O[C@H]3CN4CCC3CC4
• PubChem CID: 11237985
• Molecular Weight: 537.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Aminophenyl ethers Methoxyanilines Benzoyl derivatives Quinuclidines Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Fatty acid esters Piperidines Aryl chlorides Trialkylamines Carboxylic acid esters Secondary carboxylic acid amides Amino acids and derivatives Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Primary amines Organochlorides Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminobenzamide - Benzamide - Aminophenyl ether - Methoxyaniline - Benzoyl - Phenol ether - Quinuclidine - Phenoxy compound - Aniline or substituted anilines - Anisole - Methoxybenzene - Chlorobenzene - Alkyl aryl ether - Halobenzene - Fatty acid ester - Piperidine - Aryl halide - Fatty acyl - Aryl chloride - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 537.100 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 536.277 Da
• Monoisotopic Mass: 536.277 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 752.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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