3-Pyrrolidin-1-ylmethyl-pyridine

ID: ALA148489

Chembl Id: CHEMBL148489

Cas Number: 370-09-2

PubChem CID: 67786

Max Phase: Preclinical

Molecular Formula: C10H14N2

Molecular Weight: 162.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-(3-Pyridylmethyl)Pyrrolidine | N-(3-Pyridylmethyl)pyrrolidine|3-(pyrrolidin-1-ylmethyl)pyridine|(3-Pyridylmethyl)pyrrolidine|370-09-2|NSC628102|CHEMBL148489|3-Pyr-Me-pyrrolidine|SCHEMBL1538320|3-(1-Pyrrolidinylmethyl)pyridine|3-Pyrrolidin-1-ylmethyl-pyridine|DTXSID90190489|YFCWBKBNFCDPDF-UHFFFAOYSA-N|3-(1-pyrrolidinylmethyl)-pyridine|BDBM50138491|3-[(pyrrolidin-1-yl)methyl]pyridine|Pyridine, 3-(1-pyrrolidinylmethyl)-|NSC-628102|EN300-1196740|Z232680520

Canonical SMILES:  c1cncc(CN2CCCC2)c1

Standard InChI:  InChI=1S/C10H14N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h3-5,8H,1-2,6-7,9H2

Standard InChI Key:  YFCWBKBNFCDPDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA148489

   N-(3-PYRIDYLMETHYL)PYRROLIDINE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 162.24

Molecular Weight (Monoisotopic): 162.1157

AlogP: 1.68

#Rotatable Bonds: 2

Polar Surface Area: 16.13

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.57

CX LogP: 1.10

CX LogD: -0.09

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: -1.79

References

1. Dogruer D, Lee M, Dukat M, Damaj MI, Martin BR, Glennon RA..  (2004)  3-(4-Aminobutyn-1-yl)pyridines: binding at alpha 4 beta 2 nicotinic cholinergic receptors.,  14  (2): [PMID:14698195] [10.1016/j.bmcl.2003.10.033]

2. Banister SD, Rendina LM, Kassiou M..  (2012)  7-Azabicyclo[2.2.1]heptane as a scaffold for the development of selective sigma-2 (σ2) receptor ligands.,  22  (12): [PMID:22607684] [10.1016/j.bmcl.2012.04.077]

3. TOMIZAWA M, YAMAMOTO I.  (1992)  Binding of Nicotinoids and the Related Compounds to the Insect Nicotinic Acetyicholine Receptor,  17  (4): [10.1584/jpestics.17.4_231]

Source

Source(1):

• Scientific Literature