(1R)-1-isopropyl-3,3a-dihydro-1H-indene-4,6(2H,5H)-dione

ID: ALA4874833

PubChem CID: 164627891

Max Phase: Preclinical

Molecular Formula: C12H16O2

Molecular Weight: 192.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CCC2C(=O)CC(=O)C=C21

Standard InChI:  InChI=1S/C12H16O2/c1-7(2)9-3-4-10-11(9)5-8(13)6-12(10)14/h5,7,9-10H,3-4,6H2,1-2H3/t9-,10?/m1/s1

Standard InChI Key:  GWOACMXGMBUZBT-YHMJZVADSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.9747   -5.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -4.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -3.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -4.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -3.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931   -4.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -5.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -5.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -6.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4006   -5.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -2.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  6  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  1  1
 10 11  1  0
 10 12  1  0
  2 13  2  0
  4 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874833

   ---

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: 192.26

Molecular Weight (Monoisotopic): 192.1150

AlogP: 2.14

#Rotatable Bonds: 1

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.41

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.56

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.60

Np Likeness Score: 1.93

References

1. Zhou S, Huang G, Chen G, Liu J..  (2021)  Synthesis, activity and mechanism for double-ring conjugated enones.,  49  [PMID:34390826] [10.1016/j.bmcl.2021.128315]

Source

Source(1):

• Scientific Literature