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Showing NP-Card for 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione (NP0338261)

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Record Information
Version2.0
Created at2024-09-11 14:38:02 UTC
Updated at2024-09-11 14:38:02 UTC
NP-MRD IDNP0338261
Secondary Accession NumbersNone
Natural Product Identification
Common Name3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione
Description3Alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on 3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione)


  Mrv2104 05262317102D          

 11 12  0  0  0  0            999 V2000
    1.4020    0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione)

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3D SDF for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione)

  Mrv2104 05262317102D          

 11 12  0  0  0  0            999 V2000
    1.4020    0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1539   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1NC(=O)C2CC=CCC12

> <INCHI_IDENTIFIER>
InChI=1/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)

> <INCHI_KEY>
CIFFBTOJCKSRJY-UHFFFAOYNA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.806009312052277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

> <JCHEM_LOGP>
0.15599076633333342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.417694659155854

> <JCHEM_PKA_STRONGEST_BASIC>
-6.556150868529614

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
39.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrophthalimide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione)
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PDB for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-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  O   UNK     0       2.617   1.077   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.077   1.077   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.154   2.309   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.384   1.847   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.617   2.771   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.154  -0.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.384   0.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.462  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.154  -2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.769  -2.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.462  -1.692   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    2    7   11                                                  
CONECT    7    4    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione)
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SMILES for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione)
O=C1NC(=O)C2CC=CCC12
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INCHI for NP0338261 (3alpha,4,7,7alpha-Tetrahydro-1H-isoindole-1,3(2H)-dione)
InChI=1/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
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View in JSmol
Synonyms
ValueSource
3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dioneGenerator
3Α,4,7,7α-tetrahydro-1H-isoindole-1,3(2H)-dioneGenerator
Chemical FormulaC8H9NO2
Average Mass151.1650 Da
Monoisotopic Mass151.06333 Da
IUPAC Name2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
Traditional Nametetrahydrophthalimide
CAS Registry NumberNot Available
SMILES
O=C1NC(=O)C2CC=CCC12
InChI Identifier
InChI=1/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
InChI KeyCIFFBTOJCKSRJY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsoindoles and derivatives  
Sub ClassIsoindolines  
Direct ParentIsoindolones  
Alternative Parents
Substituents
  • Isoindolone
    • 

  • Isoindole
    • 

  • 2-pyrrolidone
    • 

  • Pyrrolidone
    • 

  • Carboxylic acid imide
    • 

  • Dicarboximide
    • 

  • Pyrrolidine
    • 

  • Carboxylic acid imide, n-unsubstituted
    • 

  • Lactam
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen 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
logP0.16ChemAxon
pKa (Strongest Acidic)10.42ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.95 m³·mol⁻¹ChemAxon
Polarizability14.81 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 ReferencesNot Available