Nicotyrine

Details

• Internal ID: 01612222-8266-460d-a892-c0734b25e8ae
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: 3-(1-methylpyrrol-2-yl)pyridine
• SMILES (Canonical): CN1C=CC=C1C2=CN=CC=C2
• SMILES (Isomeric): CN1C=CC=C1C2=CN=CC=C2
• InChI: InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
• InChI Key: RYFOJXFXERAMLS-UHFFFAOYSA-N
• Popularity: 35 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂
• Molecular Weight: 158.20 g/mol
• Exact Mass: 158.084398327 g/mol
• Topological Polar Surface Area (TPSA): 17.80 Ų
• XlogP: 1.30

Synonyms

• 487-19-4
• beta-Nicotyrine
• 3-(1-Methylpyrrol-2-yl)pyridine
• 3-(1-Methyl-1H-pyrrol-2-yl)pyridine
• 3,2'-Nicotyrine
• B-NICOTYRINE
• 1-Methyl-2-(3-pyridyl)pyrrole
• Pyridine, 3-(1-methyl-1H-pyrrol-2-yl)-
• 3-(1-Methyl-2-pyrrolyl)pyridine
• .beta.-Nicotyrine
• NSC 127943
• XN4R1LH79Y
• NSC 407276
• NSC-127943
• NSC-407276
• ss-Nicotyrine
• CHEBI:7564
• PYRIDINE, 3-(1-METHYL-2-PYRROLYL)-
• NSC407276
• Pyridine, 3-(1-methylpyrrol-2-yl)-
• |A-Nicotyrine
• 3-(1-Methyl-1H-pyrrol-2-yl)pyridine (beta-Nicotyrine)
• -Nicotyrine
• NICOTINE IMPURITY B (EP IMPURITY)
• NICOTINE IMPURITY B [EP IMPURITY]
• NICOTINE RESINATE IMPURITY B (EP IMPURITY)
• NICOTINE RESINATE IMPURITY B [EP IMPURITY]
• EINECS 207-651-1
• UNII-XN4R1LH79Y
• BRN 0121347
• Nycotrine
• NICOTINE DITARTRATE DIHYDRATE IMPURITY B (EP IMPURITY)
• NICOTINE DITARTRATE DIHYDRATE IMPURITY B [EP IMPURITY]
• AI3-11314
• beta -Nicotyrine
• 2-(1-methyl-2-pyrryl)pyridine
• SCHEMBL2996756
• CHEMBL1522291
• DTXSID3075048
• 1-methyl-2-(3-pyridyl) pyrrole
• BDBM109750
• NSC127943
• US8609708, 19 ?-Nicotyrine
• US8609708, 19 beta-Nicotyrine
• AKOS006280935
• (3-(1-methyl-1h-pyrrol-2-yl)pyridine
• 3-(1-methyl-1H-pyrrol-2-yl)-pyridine
• NCGC00163362-01
• 3-(1-methyl-1H-pyrrole-2-yl)-pyridine
• FT-0622929
• EN300-309080
• F78093
• Q1987338
• W-106043
• Z1198153878

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
CHEMBL2581	P07339	Cathepsin D	93.66%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	92.35%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.73%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.88%	93.10%
CHEMBL1951	P21397	Monoamine oxidase A	86.35%	91.49%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	85.73%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.51%	97.36%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	82.41%	92.86%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.19%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.03%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.34%	85.14%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 10249
• LOTUS: LTS0223349
• wikiData: Q1987338