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Showing NP-Card for (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione (NP0335108)

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Record Information
Version2.0
Created at2024-09-10 23:55:35 UTC
Updated at2024-09-10 23:55:36 UTC
NP-MRD IDNP0335108
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Description Based on a literature review very few articles have been published on (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)


  Mrv2104 05262302272D          

 13 14  0  0  0  0            999 V2000
   -0.9904    0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

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3D SDF for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)

  Mrv2104 05262302272D          

 13 14  0  0  0  0            999 V2000
   -0.9904    0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4380    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335108

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C9H12N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h2,7H,3-5H2,1H3,(H,10,12)/b6-2+

> <INCHI_KEY>
ZNFUNIIHSUSXNE-QHHAFSJGNA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.207

> <EXACT_MASS>
180.089877634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.49911842158884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-ethylidene-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_LOGP>
-0.4579174073333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.872754395980655

> <JCHEM_PKA_STRONGEST_BASIC>
-0.741870975801733

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
48.376400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-ethylidene-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)
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PDB for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  N   UNK     0      -1.849   0.773   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.849  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.514  -1.541   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.818  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.818   0.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.514   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.283  -1.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.186   0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.283   1.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.186  -1.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.186  -3.084   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.514  -3.084   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.514   3.084   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10    2   11                                                       
CONECT   11   10                                                            
CONECT   12    3                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)
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SMILES for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)
C\C=C1\NC(=O)C2CCCN2C1=O
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INCHI for NP0335108 ((S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione)
InChI=1/C9H12N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h2,7H,3-5H2,1H3,(H,10,12)/b6-2+
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12N2O2
Average Mass180.2070 Da
Monoisotopic Mass180.08988 Da
IUPAC Name(3E)-3-ethylidene-octahydropyrrolo[1,2-a]pyrazine-1,4-dione
Traditional Name(3E)-3-ethylidene-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
CAS Registry NumberNot Available
SMILES
C\C=C1\NC(=O)C2CCCN2C1=O
InChI Identifier
InChI=1/C9H12N2O2/c1-2-6-9(13)11-5-3-4-7(11)8(12)10-6/h2,7H,3-5H2,1H3,(H,10,12)/b6-2+
InChI KeyZNFUNIIHSUSXNE-QHHAFSJGNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.46ChemAxon
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-0.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.38 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References