SID14718969

ID: ALA1550815

Cas Number: 360044-95-7

PubChem CID: 847897

Max Phase: Preclinical

Molecular Formula: C12H15NO

Molecular Weight: 189.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(N2CCCC2=O)c1

Standard InChI:  InChI=1S/C12H15NO/c1-9-6-10(2)8-11(7-9)13-5-3-4-12(13)14/h6-8H,3-5H2,1-2H3

Standard InChI Key:  OQCOZQAALBYNRH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.5510   -1.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -1.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -2.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3136   -2.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  2  3  1  0
  2  4  1  0
  2  7  1  0
  3  5  2  0
  3  6  1  0
  4 10  1  0
  5  8  1  0
  6  9  2  0
  7 12  1  0
  8 11  2  0
  8 13  1  0
  9 11  1  0
  9 14  1  0
 10 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1550815

   1-(3,5-Dimethylphenyl)pyrrolidin-2-one

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: 189.26

Molecular Weight (Monoisotopic): 189.1154

AlogP: 2.43

#Rotatable Bonds: 1

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.66

Np Likeness Score: -1.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays