3-(1-Isopropyl-pyrrolidin-3-yl)-phenol hydrochloride

ID: ALA538725

PubChem CID: 45264166

Max Phase: Preclinical

Molecular Formula: C13H20ClNO

Molecular Weight: 205.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)N1CCC(c2cccc(O)c2)C1.Cl

Standard InChI:  InChI=1S/C13H19NO.ClH/c1-10(2)14-7-6-12(9-14)11-4-3-5-13(15)8-11;/h3-5,8,10,12,15H,6-7,9H2,1-2H3;1H

Standard InChI Key:  DTDXJMIAWZVQRL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.5081    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    1.2178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483   -1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  5  7  1  0
  4  8  1  0
  6  8  1  0
  2  9  1  0
  7 10  2  0
 10 11  1  0
  5 12  2  0
 12 13  1  0
 10 14  1  0
 13 14  2  0
  9 15  1  0
  9 16  1  0
M  END

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: 205.30

Molecular Weight (Monoisotopic): 205.1467

AlogP: 2.59

#Rotatable Bonds: 2

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.18

CX Basic pKa: 9.37

CX LogP: 2.16

CX LogD: 0.48

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -0.65

References

1. Hacksell U, Arvidsson LE, Svensson U, Nilsson JL, Sanchez D, Wikström H, Lindberg P, Hjorth S, Carlsson A..  (1981)  3-Phenylpiperidines. Central dopamine-autoreceptor stimulating activity.,  24  (12): [PMID:6796690] [10.1021/jm00144a021]

Source

Source(1):

• Scientific Literature