N-(4,4-azo-n-pentyl)-quinuclidine

ID: ALA2074850

PubChem CID: 70697259

Max Phase: Preclinical

Molecular Formula: C12H22N3+

Molecular Weight: 208.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(CCC[N+]23CCC(CC2)CC3)N=N1

Standard InChI:  InChI=1S/C12H22N3/c1-12(13-14-12)6-2-7-15-8-3-11(4-9-15)5-10-15/h11H,2-10H2,1H3/q+1

Standard InChI Key:  LDFVPBSJIZUVCN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
    8.0978   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5267  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236   -9.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101  -10.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   -7.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -7.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7134   -6.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3072   -6.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5103   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  7  2  0
  1  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  1  0
  1 15  1  0
 15 14  1  0
M  CHG  1   1   1
M  END

Alternative Forms

1. Parent:

   

   ALA2074850

   1-[3-(3-Methyldiazirin-3-yl)propyl]-1-azoniabicyclo[2.2.2]octane

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: 208.33

Molecular Weight (Monoisotopic): 208.1808

AlogP: 2.58

#Rotatable Bonds: 4

Polar Surface Area: 24.72

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.53

CX LogD: -2.53

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.63

Np Likeness Score: 0.54

References

1. van Montfoort JE, Müller M, Groothuis GM, Meijer DK, Koepsell H, Meier PJ..  (2001)  Comparison of "type I" and "type II" organic cation transport by organic cation transporters and organic anion-transporting polypeptides.,  298  (1): [PMID:11408531]

Source

Source(1):

• TP-search Transporter Database