SID47200386

ID: ALA1603741

PubChem CID: 588415

Max Phase: Preclinical

Molecular Formula: C16H29NO2

Molecular Weight: 267.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC1CCC(C(=O)N2CCOCC2)CC1

Standard InChI:  InChI=1S/C16H29NO2/c1-2-3-4-5-14-6-8-15(9-7-14)16(18)17-10-12-19-13-11-17/h14-15H,2-13H2,1H3

Standard InChI Key:  PZTKFYBAZZHWLG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.7909   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -1.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0
  2 13  1  0
  2 14  1  0
  3  4  1  0
  3  9  1  0
  3 10  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  6 11  1  0
  7 12  1  0
  8 11  1  0
  8 12  1  0
  8 15  1  0
  9 13  1  0
 10 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603741

   Morpholin-4-yl(4-pentylcyclohexyl)methanone

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: 267.41

Molecular Weight (Monoisotopic): 267.2198

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays