N-(3-Oxodecanoyl)-2-pyrrolidinone

ID: ALA2269841

PubChem CID: 10753384

Max Phase: Preclinical

Molecular Formula: C14H23NO3

Molecular Weight: 253.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)CC(=O)N1CCCC1=O

Standard InChI:  InChI=1S/C14H23NO3/c1-2-3-4-5-6-8-12(16)11-14(18)15-10-7-9-13(15)17/h2-11H2,1H3

Standard InChI Key:  HZSKOCKRDDVQTQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   19.2122   -8.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9180   -8.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6238   -8.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3295   -8.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0353   -8.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7410   -8.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4468   -8.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1525   -8.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8583   -8.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5641   -8.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2723   -8.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5631   -7.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1525   -7.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3619   -9.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1615   -9.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5693   -8.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0216   -8.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1898   -7.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 11  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269841

   1-(2-Oxopyrrolidin-1-yl)decane-1,3-dione

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: 253.34

Molecular Weight (Monoisotopic): 253.1678

AlogP: 2.46

#Rotatable Bonds: 8

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.34

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 0.17

References

1. Cantín A, Moya P, Miranda MA, Primo J, Primo-Yúfera E..  (2000)  Synthesis and biological evaluation of new analogues of the active fungal metabolites N-(2-methyl-3-oxodecanoyl)-2-pyrroline and N-(2-methyl-3-oxodec-8-enoyl)-2-pyrroline (II).,  48  (8): [PMID:10956170] [10.1021/jf990948g]

Source

Source(1):

• Scientific Literature