Np mrd loader

Showing NP-Card for N-Acetyl-5,6-dehydrololine (NP0139825)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-06-29 20:12:28 UTC
Updated at2022-06-29 20:12:28 UTC
NP-MRD IDNP0139825
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Acetyl-5,6-dehydrololine
DescriptionN-Acetyl-5,6-dehydrololine belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on N-Acetyl-5,6-dehydrololine.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0139825 (N-Acetyl-5,6-dehydrololine)


  Mrv1652306292222122D          

 14 16  0  0  0  0            999 V2000
   -2.9367    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    0.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for NP0139825 (N-Acetyl-5,6-dehydrololine)

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.9037    0.7969   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.0679    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -0.2056    1.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -0.3401    0.5789 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.0460    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -0.0400   -0.3231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5969   -1.1949   -0.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2651   -0.2847   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.4276   -0.9103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    0.9396   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    0.5917    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.1724    1.0683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5767   -1.2786    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.8004    0.0746 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6225    0.1982   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    1.0784   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    1.7348   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -1.8741    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.5481    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -0.2959    2.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    0.4760   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -2.0593   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -0.9433   -2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.3058   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992    1.4913   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.8117    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.2284    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    1.7908    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 14  6  1  0
 13  7  1  0
 14  9  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  6
  7 22  1  6
  8 23  1  0
  8 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  1
 14 28  1  1
  1 15  1  0
  1 16  1  0
  1 17  1  0
M  END
Download

3D SDF for NP0139825 (N-Acetyl-5,6-dehydrololine)


  Mrv1652306292222122D          

 14 16  0  0  0  0            999 V2000
   -2.9367    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    0.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139825

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C1C2CN3C=CC(O2)C13)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h3-4,7-10H,5H2,1-2H3

> <INCHI_KEY>
RWZPZYGWKYFABR-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.234

> <EXACT_MASS>
194.105527699

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.95138534247355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-{2-oxa-6-azatricyclo[4.2.1.0^{3,7}]non-4-en-8-yl}acetamide

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.5861334826666668

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.387270835207491

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
50.94380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-{2-oxa-6-azatricyclo[4.2.1.0^{3,7}]non-4-en-8-yl}acetamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0139825 (N-Acetyl-5,6-dehydrololine)

Download
PDB for NP0139825 (N-Acetyl-5,6-dehydrololine)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -5.482   0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.237  -0.081   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.399  -1.613   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.829   0.544   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.667   2.076   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.584  -0.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.219  -1.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.043  -2.448   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.258  -1.480   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.269  -0.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.445   0.958   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.192   0.631   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.086   0.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.600  -0.572   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END

Download
3D PDB for NP0139825 (N-Acetyl-5,6-dehydrololine)
Download
SMILES for NP0139825 (N-Acetyl-5,6-dehydrololine)
CN(C1C2CN3C=CC(O2)C13)C(C)=O
Download
INCHI for NP0139825 (N-Acetyl-5,6-dehydrololine)
InChI=1S/C10H14N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h3-4,7-10H,5H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H14N2O2
Average Mass194.2340 Da
Monoisotopic Mass194.10553 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CN(C1C2CN3C=CC(O2)C13)C(C)=O
InChI Identifier
InChI=1S/C10H14N2O2/c1-6(13)11(2)9-8-5-12-4-3-7(14-8)10(9)12/h3-4,7-10H,5H2,1-2H3
InChI KeyRWZPZYGWKYFABR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolizines  
Sub ClassNot Available
Direct ParentPyrrolizines  
Alternative Parents
Substituents
  • Pyrrolizine
    • 

  • Para-oxazepine
    • 

  • Morpholine
    • 

  • Oxazinane
    • 

  • Pyrrolidine
    • 

  • Pyrroline
    • 

  • Acetamide
    • 

  • Tetrahydrofuran
    • 

  • Tertiary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Enamine
    • 

  • Ether
    • 

  • Allylamine
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID76613717  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74328386  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available