N'-Nitrosoanabasine

Details

• Internal ID: b023fca2-c04f-44ab-a643-eab804905858
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 3-(1-nitrosopiperidin-2-yl)pyridine
• SMILES (Canonical): C1CCN(C(C1)C2=CN=CC=C2)N=O
• SMILES (Isomeric): C1CCN(C(C1)C2=CN=CC=C2)N=O
• InChI: InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2
• InChI Key: BXYPVKMROLGXJI-UHFFFAOYSA-N
• Popularity: 63 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₃O
• Molecular Weight: 191.23 g/mol
• Exact Mass: 191.105862047 g/mol
• Topological Polar Surface Area (TPSA): 45.60 Ų
• XlogP: 1.50

Synonyms

• N'-Nitrosoanabasine
• 3-(1-nitrosopiperidin-2-yl)pyridine
• 1-Nitroso-2-(3-pyridyl)piperidine
• N-NITROSOANABASINE
• Nitrosoanabasine
• 3-(1-Nitroso-2-piperidinyl)pyridine
• (R,s)-n-nitrosoanabasine
• (R,S)-N-Nitroso Anabasine
• Y7VU5E9XAT
• Piperidine, 1-nitroso-2-(3-pyridyl)-
• 3-(1-Nitroso-2-piperidinyl)-pyridine
• (+-)-N-Nitrosoanabasine
• (+-)-1-Nitrosoanabasine
• (+-)-3-(1-Nitroso-2-piperidinyl)pyridine
• Pyridine, 3-(1-nitroso-2-piperidinyl)-; Piperidine, 1-nitroso-2-(3-pyridyl)- (6CI,7CI); 3-(1-Nitroso-2-piperidinyl)pyridine; (R,S)-N-Nitroso Anabasine; (RS)-N-Nitrosoanabasine
• Pyridine, 3-(1-nitroso-2-piperidinyl)-, (+-)-
• UNII-Y7VU5E9XAT
• SCHEMBL4538641
• DTXSID3021019
• CHEBI:82507
• N-NITROSOANABASINE, (RS)-
• AKOS006283714
• N-NITROSOANABASINE, (+/-)-
• N-Nitrosoanabasine, analytical standard
• (S)-N-Nitroso Anabasine, > 70% ee
• (S)-N-Nitroso Anabasine, > 98% ee
• 84237-39-8
• AS-61613
• PD159715
• Pyridine, 3-(1-nitroso-2-piperidinyl)-
• FT-0672936
• FT-0672937
• FT-0672938
• C19477
• EN300-8589027
• N-Nitrosoanabasine 100 microg/mL in Acetonitrile
• Q27156016
• Z1198156221

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	94.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.54%	98.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.14%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.64%	97.09%
CHEMBL1075145	P55072	Transitional endoplasmic reticulum ATPase	86.33%	98.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL308	P06493	Cyclin-dependent kinase 1	84.93%	91.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.75%	93.03%
CHEMBL2535	P11166	Glucose transporter	82.35%	98.75%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.34%	94.55%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.51%	86.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.72%	98.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.08%	99.18%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 14335
• LOTUS: LTS0187864
• wikiData: Q27156016