(1-Aza-bicyclo[2.2.2]oct-2-yl)-pyridin-4-yl-methanol

ID: ALA4524104

PubChem CID: 124389451

Max Phase: Preclinical

Molecular Formula: C13H18N2O

Molecular Weight: 218.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O[C@H](c1ccncc1)[C@@H]1CC2CCN1CC2

Standard InChI:  InChI=1S/C13H18N2O/c16-13(11-1-5-14-6-2-11)12-9-10-3-7-15(12)8-4-10/h1-2,5-6,10,12-13,16H,3-4,7-9H2/t12-,13+/m0/s1

Standard InChI Key:  AFXCHJUBHGTMHM-QWHCGFSZSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  1  0  0  0  0  0999 V2000
    2.1760   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -3.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -4.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -3.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -4.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -4.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -2.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049   -4.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -4.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -4.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -3.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -2.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  2  5  1  0
  6  2  1  0
  7 13  1  0
  8  3  1  0
  9  4  1  0
  3 10  1  1
  9 11  1  0
 12  9  1  0
 13 16  2  0
 14 15  1  0
 15  8  2  0
 16  8  1  0
  6 12  1  0
  5 11  1  0
  7 14  2  0
  1 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4524104

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 218.30

Molecular Weight (Monoisotopic): 218.1419

AlogP: 1.60

#Rotatable Bonds: 2

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.72

CX Basic pKa: 8.50

CX LogP: 0.79

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: 0.35

References

1. Nelson PH, Strosberg AM, Untch KG..  (1980)  Mono- and diaryl-2-quinuclidinylcarbinols with local anesthetic and antiarrhythmic activity.,  23  (2): [PMID:7359531] [10.1021/jm00176a014]

Source

Source(1):

• Scientific Literature