NP-MRD: Showing NP-Card for 5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid (NP0185411)

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Record Information

Version

2.0

Created at

2022-09-04 00:48:14 UTC

Updated at

2022-09-04 00:48:14 UTC

NP-MRD ID

NP0185411

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid

Description

5,6-Bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. 5,6-Bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518352D          

 39 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004231518352D          

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    6.9246    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CNC(=O)C1C(C=CC(C1C1=CC=C2OCOC2=C1)C1=CC=C2OCOC2=C1)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-23(31(35)33-12-4-3-5-13-33)9-8-22(20-6-10-24-26(14-20)38-17-36-24)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34)

> <INCHI_KEY>
ZBKDZFAGSBEZLG-UHFFFAOYSA-N

> <FORMULA>
C31H36N2O6

> <MOLECULAR_WEIGHT>
532.637

> <EXACT_MASS>
532.257336887

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.443320418660235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.990904710666668

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.26573728563223

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23539537945313682

> <JCHEM_POLAR_SURFACE_AREA>
86.33

> <JCHEM_REFRACTIVITY>
146.2441

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       6.258  12.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       7.591   9.003   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      12.926   5.923   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      14.260   6.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.593   5.923   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.593   4.383   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   14                                                       
CONECT   23   12   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   23                                                       
CONECT   32    9   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
5,6-Bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidate	Generator

Chemical Formula

C₃₁H₃₆N₂O₆

Average Mass

532.6370 Da

Monoisotopic Mass

532.25734 Da

IUPAC Name

5,6-bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide

Traditional Name

5,6-bis(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)CNC(=O)C1C(C=CC(C1C1=CC=C2OCOC2=C1)C1=CC=C2OCOC2=C1)C(=O)N1CCCCC1

InChI Identifier

InChI=1S/C31H36N2O6/c1-19(2)16-32-30(34)29-23(31(35)33-12-4-3-5-13-33)9-8-22(20-6-10-24-26(14-20)38-17-36-24)28(29)21-7-11-25-27(15-21)39-18-37-25/h6-11,14-15,19,22-23,28-29H,3-5,12-13,16-18H2,1-2H3,(H,32,34)

InChI Key

ZBKDZFAGSBEZLG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzodioxole
N-acyl-piperidine
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.21	ALOGPS
logP	3.99	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.27	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	86.33 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.24 m³·mol⁻¹	ChemAxon
Polarizability	57.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75987720

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid (NP0185411)

MOL for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

3D MOL for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

3D SDF for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

3D-SDF for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

PDB for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

3D PDB for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

SMILES for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

INCHI for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

Structure for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)

3D Structure for NP0185411 (5,6-bis(2h-1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboximidic acid)