3-(1-Methylpyrrolidin-2-yl)pyridine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	85cd29fc-8162-4735-a60c-cb67fa5bde11
Taxonomy	Organoheterocyclic compounds > Pyridines and derivatives > Pyrrolidinylpyridines
IUPAC Name	3-(1-methylpyrrolidin-2-yl)pyridine
SMILES (Canonical)	CN1CCCC1C2=CN=CC=C2
SMILES (Isomeric)	CN1CCCC1C2=CN=CC=C2
InChI	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
InChI Key	SNICXCGAKADSCV-UHFFFAOYSA-N
Popularity	24,276 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₄N₂
Molecular Weight	162.23 g/mol
Exact Mass	162.115698455 g/mol
Topological Polar Surface Area (TPSA)	16.10 Å²
XlogP	1.20

Synonyms

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3-(1-methylpyrrolidin-2-yl)pyridine

(+/-)-Nicotine

(R,S)-Nicotine

Pyridine, 3-(1-methyl-2-pyrrolidinyl)-

(+-)-Nicotine

Nikotin

DL-Nicotine

(RS)-Nicotine

Nicotine, (+-)-

[3H]NICOTINE

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5282	P11509	Cytochrome P450 2A6	26300 nM	IC50	via CMAUP
CHEMBL3068	P32297	Neuronal acetylcholine receptor subunit alpha-3	45 nM	IC50	via Super-PRED
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	0.045 nM	Ki	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	4.5 nM	Potency	via Super-PRED
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	141.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.88%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.14%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.60%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.16%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.63%	93.65%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	84.56%	92.86%
CHEMBL1902	P62942	FK506-binding protein 1A	84.53%	97.05%
CHEMBL3920	Q04759	Protein kinase C theta	83.36%	97.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.98%	96.00%
CHEMBL1938212	Q9UPP1	Histone lysine demethylase PHF8	81.90%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.77%	96.25%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.61%	91.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Cyphanthera tasmanica

Duboisia hopwoodii

Duboisia leichhardtii

Duboisia myoporoides

Eclipta prostrata