(S)-1-Methyl-2-(2-oxo-piperidin-1-ylmethyl)-pyrrolidinium

ID: ALA609402

PubChem CID: 44350091

Max Phase: Preclinical

Molecular Formula: C11H20N2O

Molecular Weight: 196.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC[C@H]1CN1CCCCC1=O

Standard InChI:  InChI=1S/C11H20N2O/c1-12-7-4-5-10(12)9-13-8-3-2-6-11(13)14/h10H,2-9H2,1H3/t10-/m0/s1

Standard InChI Key:  YSPQDHOJFPVYFN-JTQLQIEISA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0625    0.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167   -0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    2.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  2  1  0
  4  5  1  0
  5  1  1  0
  6  3  2  0
  7  1  1  0
  8  1  1  0
  9  2  1  0
 10  3  1  0
 11  5  1  0
 12  7  1  0
 13  9  1  0
 14 13  1  0
  5 15  1  6
 12 11  1  0
 14 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA609402

   1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperidin-2-one

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: 196.29

Molecular Weight (Monoisotopic): 196.1576

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 0.57

CX LogD: -0.74

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -0.54

References

1. Villeneuve G, Cécyre D, Lejeune H, Drouin M, Lan R, Quirion R..  (2003)  Rigidified acetylcholine mimics: conformational requirements for binding to neuronal nicotinic receptors.,  13  (21): [PMID:14552793] [10.1016/s0960-894x(03)00728-5]

Source

Source(1):

• Scientific Literature