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

ID: ALA2332151

PubChem CID: 71716962

Max Phase: Preclinical

Molecular Formula: C13H24N2O

Molecular Weight: 224.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H24N2O/c1-10(2)13(16)14-11-6-5-9-15-8-4-3-7-12(11)15/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12+/m0/s1

Standard InChI Key:  MCMIYTCDHIMTIE-NWDGAFQWSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   20.3047  -14.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3047  -15.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0167  -16.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0167  -14.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7287  -14.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7253  -15.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4340  -16.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1509  -15.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1543  -14.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4410  -14.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7213  -14.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4434  -13.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1591  -13.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1614  -12.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8723  -13.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5880  -13.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8700  -14.4510    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
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2332151

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

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: 224.35

Molecular Weight (Monoisotopic): 224.1889

AlogP: 1.78

#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: 8.56

CX LogP: 1.83

CX LogD: 0.64

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -0.34

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