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

ID: ALA2269838

PubChem CID: 10730556

Max Phase: Preclinical

Molecular Formula: C15H25NO3

Molecular Weight: 267.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H25NO3/c1-3-4-5-6-7-9-13(17)12(2)15(19)16-11-8-10-14(16)18/h12H,3-11H2,1-2H3

Standard InChI Key:  WRNPMTBFBAAFJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.0194  -13.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252  -12.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309  -13.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367  -12.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424  -13.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482  -12.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540  -13.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597  -12.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655  -13.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712  -12.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794  -13.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3703  -11.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597  -11.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1691  -13.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687  -14.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764  -13.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288  -12.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970  -11.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655  -13.8427    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  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
  9 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269838

   2-Methyl-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: 267.37

Molecular Weight (Monoisotopic): 267.1834

AlogP: 2.70

#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: 9.92

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: 0.08

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