Herqueline , CAS No.71812-08-3

CAS: 71812-08-3 Cat. No.: H1255501 Molecular Weight: 314.42 PubChem CID: 198537

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN1CC2CC3CCC(=O)C4C3N2CC1CC5=CC4C(=O)CC5
• IUPAC Name: (2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione
• InChIKey: UFKNDVKQCSBIQE-OCANJJRCSA-N
• INCHI: 1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3/t12-,13+,14+,15+,18+,19+/m1/s1
• Isomeric SMILES: CN1C[C@@H]2C[C@H]3CCC(=O)[C@H]4[C@H]3N2C[C@@H]1CC5=C[C@H]4C(=O)CC5
• PubChem CID: 198537
• Molecular Weight: 314.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: N-methylpiperazines Cyclohexenones N-alkylpyrrolidines Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Cyclohexenone - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - N-alkylpyrrolidine - Pyrrolidine - Ketone - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole 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: 314.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 314.199 Da
• Monoisotopic Mass: 314.199 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 598.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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