1'-Methyl-2-oxo-[1,3']bipyrrolidinyl-1'-ium

ID: ALA609142

PubChem CID: 44350003

Max Phase: Preclinical

Molecular Formula: C9H16N2O

Molecular Weight: 168.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(N2CCCC2=O)C1

Standard InChI:  InChI=1S/C9H16N2O/c1-10-6-4-8(7-10)11-5-2-3-9(11)12/h8H,2-7H2,1H3

Standard InChI Key:  GYMHNEQBXGMWKO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.9081    0.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.9474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  1  1  0
  4  1  1  0
  5  4  1  0
  6  4  1  0
  7  3  2  0
  8  6  1  0
  9  1  1  0
 10  2  1  0
 11  3  1  0
 12  9  1  0
 12 11  1  0
  2  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA609142

   1-(1-Methylpyrrolidin-3-yl)pyrrolidin-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: 168.24

Molecular Weight (Monoisotopic): 168.1263

AlogP: 0.31

#Rotatable Bonds: 1

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.46

CX LogP: -0.39

CX LogD: -1.49

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.56

Np Likeness Score: -0.49

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