(+/-)-trans-1-(propionylamino)quinolizidine

ID: ALA2332149

PubChem CID: 71718204

Max Phase: Preclinical

Molecular Formula: C12H22N2O

Molecular Weight: 210.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)N[C@H]1CCCN2CCCC[C@H]12

Standard InChI:  InChI=1S/C12H22N2O/c1-2-12(15)13-10-6-5-9-14-8-4-3-7-11(10)14/h10-11H,2-9H2,1H3,(H,13,15)/t10-,11+/m0/s1

Standard InChI Key:  LHQNLHGTLICUHG-WDEREUQCSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    9.6168  -14.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168  -15.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288  -16.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288  -14.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0409  -14.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0373  -15.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7462  -16.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4629  -15.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4665  -14.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531  -14.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335  -14.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7555  -13.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4711  -13.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4735  -12.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1845  -13.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9002  -13.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  1
 10 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2332149

   N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]propanamide

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: 210.32

Molecular Weight (Monoisotopic): 210.1732

AlogP: 1.53

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 1.29

CX LogD: -0.01

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.75

Np Likeness Score: -0.62

References

1. Tasso B, Novelli F, Sparatore F, Fasoli F, Gotti C..  (2013)  (+)-Laburnamine, a natural selective ligand and partial agonist for the α4β2 nicotinic receptor subtype.,  76  (4): [PMID:23461628] [10.1021/np3007028]

Source

Source(1):

• Scientific Literature