(7R)-7-((1r,4S)-4-propylcyclohexyl)-6,7,8,8a-tetrahydronaphthalene-1,3(2H,5H)-dione

ID: ALA4863840

PubChem CID: 164619580

Max Phase: Preclinical

Molecular Formula: C19H28O2

Molecular Weight: 288.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC1CCC([C@@H]2CCC3=CC(=O)CC(=O)C3C2)CC1

Standard InChI:  InChI=1S/C19H28O2/c1-2-3-13-4-6-14(7-5-13)15-8-9-16-10-17(20)12-19(21)18(16)11-15/h10,13-15,18H,2-9,11-12H2,1H3/t13-,14?,15-,18?/m1/s1

Standard InChI Key:  DNDICCZMYCRDBO-XYSPPFBYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   35.6465   -5.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3585   -4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3585   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6465   -3.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0724   -5.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6464   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9344   -4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9344   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2240   -3.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5089   -3.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5088   -4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2239   -5.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7949   -3.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8007   -2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0908   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3733   -2.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3702   -3.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0845   -3.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6610   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9443   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2320   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
  7  1  2  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  2  0
  4  6  2  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  1
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  1
 19 20  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4863840

   ---

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: 288.43

Molecular Weight (Monoisotopic): 288.2089

AlogP: 4.48

#Rotatable Bonds: 3

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.42

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 5.06

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 1.29

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