2-Methoxy-4-(1-methyl-piperidin-4-yl)-phenol

ID: ALA109076

PubChem CID: 613441

Max Phase: Preclinical

Molecular Formula: C13H19NO2

Molecular Weight: 221.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C2CCN(C)CC2)ccc1O

Standard InChI:  InChI=1S/C13H19NO2/c1-14-7-5-10(6-8-14)11-3-4-12(15)13(9-11)16-2/h3-4,9-10,15H,5-8H2,1-2H3

Standard InChI Key:  FHZAJALXLGGOEP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.2292   -3.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -1.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0
  3  2  2  0
  4  3  1  0
  5  8  1  0
  6  9  1  0
  7  2  1  0
  8  7  2  0
  9 12  1  0
 10 11  1  0
 11  1  1  0
 12  1  1  0
 13  4  1  0
 14  5  1  0
 15  1  1  0
 16 13  1  0
 10  6  1  0
  4  5  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA109076

   Hexahydropyridine, 1-methyl-4-[4-hydroxy-3-methoxyphenyl]-

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: 221.30

Molecular Weight (Monoisotopic): 221.1416

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.27

CX Basic pKa: 8.94

CX LogP: 1.75

CX LogD: 0.41

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: 0.22

References

1. Gessner W, Brossi A, Shen R, Abell CW..  (1985)  Synthesis and dihydropteridine reductase inhibitory effects of potential metabolites of the neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine.,  28  (3): [PMID:3871859] [10.1021/jm00381a009]

Source

Source(1):

• Scientific Literature