H3B-8800 , CAS No.1825302-42-8

CAS: 1825302-42-8 Cat. No.: H669620 Molecular Weight: 555.7 PubChem CID: 92135969

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)O[C@@H]2[C@@](O)(C)CC[C@@H](O)CC(=O)O[C@H](C(/C)=C/C=C/[C@@H](C)C3N=CC=CC=3)[C@@H](C)\C=C\2
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• InChIKey: YOIQWBAHJZGRFW-WVRLKXNASA-N
• INCHI: 1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1
• Isomeric SMILES: C[C@H]1/C=C/[C@@H]([C@](CC[C@H](CC(=O)O[C@@H]1/C(=C/C=C/[C@@H](C)C2=CC=CC=N2)/C)O)(C)O)OC(=O)N3CCN(CC3)C
• PubChem CID: 92135969
• Molecular Weight: 555.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxylic acids
• Alternative Parents: N-methylpiperazines Pyridines and derivatives Tertiary alcohols Heteroaromatic compounds Carbamate esters Trialkylamines Secondary alcohols Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxylic acid - N-methylpiperazine - N-alkylpiperazine - Pyridine - Tertiary alcohol - Carbamic acid ester - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Lactone - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxylic acids. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxylic acid 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