SCS-C006261
(Z)-3-benzylidene-2-methylhexahydropyrrolo[1,2]pyrazine-1,4-dione
Pathway: Amino acids and Peptides
Chemical Structure
![Structure of (Z)-3-benzylidene-2-methylhexahydropyrrolo[1,2]pyrazine-1,4-dione](/scsmarinenp/static/images/structures/SCS-C006261.png)
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Talaromyces sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.3390/md22120559
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
256.3 Da
Threshold ≤ 500
ALogP
1.49
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H16N2O2
Molecular Weight:
256.3050 Da
SMILES:
CN1C(=O)[C@@H]2CCCN2C(=O)/C1=C/c1ccccc1
InChIKey:
SNYXWODAEROITA-IXJPEXDMSA-N
InChI:
InChI=1S/C15H16N2O2/c1-16-13(10-11-6-3-2-4-7-11)15(19)17-9-5-8-12(17)14(16)18/h2-4,6-7,10,12H,5,8-9H2,1H3/b13-10-/t12-/m0/s1
Calculated Properties
ALogP:
1.490 lipophilicity
TPSA:
40.62 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006261
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.