1,15-Diazatricyclo[24.3.1.111,15]hentriaconta-11,26-diene

Details

• Internal ID: acd8d015-f74b-4ef1-a025-a21d5d76adaf
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
• IUPAC Name: 1,15-diazatricyclo[24.3.1.111,15]hentriaconta-11,26-diene
• SMILES (Canonical): C1CCCCCN2CCC=C(C2)CCCCCCCCCN3CCC=C(C3)CCCC1
• SMILES (Isomeric): C1CCCCCN2CCC=C(C2)CCCCCCCCCN3CCC=C(C3)CCCC1
• InChI: InChI=1S/C29H52N2/c1-2-6-10-14-22-30-24-17-21-29(27-30)19-13-9-5-3-7-11-15-23-31-25-16-20-28(26-31)18-12-8-4-1/h20-21H,1-19,22-27H2
• InChI Key: NCRXBBGUKBNCRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₂N₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.413049667 g/mol
• Topological Polar Surface Area (TPSA): 6.50 Ų
• XlogP: 8.50

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
CHEMBL4040	P28482	MAP kinase ERK2	96.68%	83.82%
CHEMBL4208	P20618	Proteasome component C5	89.04%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.86%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.95%	94.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44191785
• LOTUS: LTS0086051
• wikiData: Q105177343