(2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one

Details

• Internal ID: abb49019-cfc0-4b22-a8a4-720ceafb228b
• Taxonomy: Organoheterocyclic compounds > Diazinanes > Piperazines
• IUPAC Name: (2E,4E)-1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]hexa-2,4-dien-1-one
• SMILES (Canonical): CC=CC=CC(=O)N1CC(NCC1C)C
• SMILES (Isomeric): C/C=C/C=C/C(=O)N1C[C@@H](NC[C@H]1C)C
• InChI: InChI=1S/C12H20N2O/c1-4-5-6-7-12(15)14-9-10(2)13-8-11(14)3/h4-7,10-11,13H,8-9H2,1-3H3/b5-4+,7-6+/t10-,11+/m0/s1
• InChI Key: NHTCAHYQNDAZCU-APDXDPTBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.157563266 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.62%	97.25%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.62%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.81%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.62%	91.19%

Plants that contains it

• Zephyranthes candida

Cross-Links

• PubChem: 71454343
• LOTUS: LTS0194611
• wikiData: Q105179570