Dodecahydro-7,14-methano-dipyrido[1,2-a;1',2'-e][1,5]diazocine

ID: ALA2373353

PubChem CID: 70960031

Max Phase: Preclinical

Molecular Formula: C15H26N2

Molecular Weight: 234.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1CCN2C[C@@H]3C[C@@H](CN4CCCCC34)C2C1

Standard InChI:  InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14?,15?/m0/s1

Standard InChI Key:  SLRCCWJSBJZJBV-HESLUPGFSA-N

Molfile:  

     RDKit          2D

 19 22  0  0  1  0  0  0  0  0999 V2000
    0.8792   -1.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -0.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    0.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  4  5  1  0
  6  1  1  0
  7  1  1  0
  3  8  1  0
  4  9  1  0
 10  2  1  0
 11  1  1  0
 12  6  1  0
 13  5  1  0
 14 11  1  0
 15 16  1  0
 16 13  1  0
 17 14  1  0
 17 12  1  0
  9  3  1  0
  8  2  1  0
 15 10  1  0
  4 18  1  1
  3 19  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA2373353

   Dodecahydro-7,14-methano-dipyrido[1,2-a;1'',2''-e][1,5]diazocine

Molecule Features

Natural Product: Yes

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: 234.39

Molecular Weight (Monoisotopic): 234.2096

AlogP: 2.35

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 2.03

CX LogD: 0.04

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.63

Np Likeness Score: 0.61

References

1. Venhorst J, ter Laak AM, Commandeur JN, Funae Y, Hiroi T, Vermeulen NP..  (2003)  Homology modeling of rat and human cytochrome P450 2D (CYP2D) isoforms and computational rationalization of experimental ligand-binding specificities.,  46  (1): [PMID:12502361] [10.1021/jm0209578]

Source

Source(1):

• Scientific Literature