Smipine

Details

• Internal ID: b5f908f6-9361-4612-895a-fe1fe1145b98
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 2-(3,4-dihydro-2H-pyrrol-5-yl)piperidine-1-carbaldehyde
• SMILES (Canonical): C1CCN(C(C1)C2=NCCC2)C=O
• SMILES (Isomeric): C1CCN(C(C1)C2=NCCC2)C=O
• InChI: InChI=1S/C10H16N2O/c13-8-12-7-2-1-5-10(12)9-4-3-6-11-9/h8,10H,1-7H2
• InChI Key: FBNJGSJNODLRSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆N₂O
• Molecular Weight: 180.25 g/mol
• Exact Mass: 180.126263138 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 0.40

Synonyms

• 52196-11-9
• 2-(3,4-dihydro-2h-pyrrol-5-yl)piperidine-1-carbaldehyde
• 1-Piperidinecarboxaldehyde, 2-(3,4-dihydro-2H-pyrrol-5-yl)-
• DTXSID30966569
• FBNJGSJNODLRSZ-UHFFFAOYSA-N
• 2-(3,4-Dihydro-2H-pyrrol-5-yl)-1-piperidinecarboxaldehyde
• 2-(3,4-Dihydro-2H-pyrrol-5-yl)-1-piperidinecarbaldehyde #

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
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.39%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.04%	94.78%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.85%	98.99%

Plants that contains it

• Dichilus strictus

Cross-Links

• PubChem: 94549
• LOTUS: LTS0080902
• wikiData: Q82948980