(1-Aza-bicyclo[2.2.2]oct-2-yl)-(1-methyl-1H-imidazol-2-yl)-methanol

ID: ALA4524103

PubChem CID: 155543971

Max Phase: Preclinical

Molecular Formula: C12H19N3O

Molecular Weight: 221.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccnc1[C@@H](O)[C@@H]1CC2CCN1CC2

Standard InChI:  InChI=1S/C12H19N3O/c1-14-7-4-13-12(14)11(16)10-8-9-2-5-15(10)6-3-9/h4,7,9-11,16H,2-3,5-6,8H2,1H3/t10-,11-/m0/s1

Standard InChI Key:  IVIINKCQNPEJHK-QWRGUYRKSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  1  0  0  0  0  0999 V2000
    0.7097   -4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -4.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -4.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -4.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -5.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -5.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -4.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -4.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -4.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -3.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -5.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676   -5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156   -5.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -3.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -3.8168    0.0000 H   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  3  1  0
  6  1  2  0
  7  6  1  0
  8  4  1  0
  9  3  1  0
 10  5  1  0
  5 11  1  0
  2 12  1  1
 13  9  1  0
 13 14  1  0
 13 15  1  0
 16  4  1  0
  8  7  2  0
 11 15  1  0
 10 14  1  0
  3 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4524103

   ---

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: 221.30

Molecular Weight (Monoisotopic): 221.1528

AlogP: 0.94

#Rotatable Bonds: 2

Polar Surface Area: 41.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.95

CX Basic pKa: 8.45

CX LogP: 0.34

CX LogD: -0.75

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -0.25

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