2-(4-Chloro-phenyl)-7-ethyl-7-aza-bicyclo[2.2.1]heptane

ID: ALA335204

PubChem CID: 44355468

Max Phase: Preclinical

Molecular Formula: C14H18ClN

Molecular Weight: 235.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1C2CCC1C(c1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C14H18ClN/c1-2-16-12-7-8-14(16)13(9-12)10-3-5-11(15)6-4-10/h3-6,12-14H,2,7-9H2,1H3

Standard InChI Key:  BYKWZRJIQJVYGD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -2.4958   -0.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0333   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  2  1  0
  7  3  1  0
  8  4  1  0
  9  7  2  0
 10  7  1  0
 11  1  1  0
 12 14  1  0
 13  9  1  0
 14 10  2  0
 15 12  1  0
 16 11  1  0
  8  6  1  0
  5  3  1  0
 12 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA335204

   2-(4-Chlorophenyl)-7-ethyl-7-azabicyclo[2.2.1]heptane

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: 235.76

Molecular Weight (Monoisotopic): 235.1128

AlogP: 3.68

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.55

CX LogP: 3.58

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -0.18

References

1. Horti AG, Scheffel U, Kimes AS, Musachio JL, Ravert HT, Mathews WB, Zhan Y, Finley PA, London ED, Dannals RF..  (1998)  Synthesis and evaluation of N-[11C]methylated analogues of epibatidine as tracers for positron emission tomographic studies of nicotinic acetylcholine receptors.,  41  (22): [PMID:9784094] [10.1021/jm980233p]

Source

Source(1):

• Scientific Literature