N-(2-Methyl-3-hydroxydecanoyl)-2-pyrrolidinone

ID: ALA2269839

PubChem CID: 10683430

Max Phase: Preclinical

Molecular Formula: C15H27NO3

Molecular Weight: 269.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H27NO3/c1-3-4-5-6-7-9-13(17)12(2)15(19)16-11-8-10-14(16)18/h12-13,17H,3-11H2,1-2H3

Standard InChI Key:  OUENLLSRFCIGPW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   10.9083  -12.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3198  -12.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0255  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7313  -12.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4370  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1428  -12.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8486  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -12.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2601  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9683  -12.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2591  -11.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8486  -11.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0580  -13.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8575  -13.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2653  -12.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7177  -12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8858  -11.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -13.3062    0.0000 C   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  1  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
  9 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269839

   1-(3-Hydroxy-2-methyldecanoyl)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: 269.38

Molecular Weight (Monoisotopic): 269.1991

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 57.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: 0.44

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