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

ID: ALA2332148

PubChem CID: 71665848

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-QWRGUYRKSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8127  -14.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127  -15.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248  -16.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248  -14.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369  -14.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334  -15.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422  -16.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591  -15.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626  -14.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492  -14.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295  -14.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516  -13.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672  -13.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697  -12.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806  -13.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0963  -13.2702    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  6
 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:

   

   ALA2332148

   N-[(1S,9aS)-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