5-methylene-3-p-tolyl-7-aza-tricyclo[5.3.0.0*4,8*]decane

ID: ALA377785

PubChem CID: 15405849

Max Phase: Preclinical

Molecular Formula: C17H21N

Molecular Weight: 239.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CN2C3CCC2C1C(c1ccc(C)cc1)C3

Standard InChI:  InChI=1S/C17H21N/c1-11-3-5-13(6-4-11)15-9-14-7-8-16-17(15)12(2)10-18(14)16/h3-6,14-17H,2,7-10H2,1H3

Standard InChI Key:  BMNNHOAPHMYHIH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    2.7555   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5341   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -0.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -2.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2065   -3.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
  7 10  1  0
  8  9  1  0
  9 10  1  0
  9  5  1  0
  5  1  1  0
  3 11  2  0
  1  2  1  0
  7 12  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  4  5  1  0
 15 16  1  0
  1  6  1  0
 16 17  2  0
 17 12  1  0
  2  7  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA377785

   5-Methylene-3-p-tolyl-7-aza-tricyclo[5.3.0.0*4,8*]decane

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: 239.36

Molecular Weight (Monoisotopic): 239.1674

AlogP: 3.50

#Rotatable Bonds: 1

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: 9.76

CX LogP: 3.49

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: 0.68

References

1. Zeng F, Jarkas N, Owens MJ, Kilts CD, Nemeroff CB, Goodman MM..  (2006)  Synthesis and monoamine transporter affinity of front bridged tricyclic 3beta-(4'-halo or 4'-methyl)phenyltropanes bearing methylene or carbomethoxymethylene on the bridge to the 2beta-position.,  16  (17): [PMID:16784855] [10.1016/j.bmcl.2006.05.098]

Source

Source(1):

• Scientific Literature