NP-MRD: Showing NP-Card for 4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone (NP0147883)

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Record Information

Version

2.0

Created at

2022-09-02 03:34:04 UTC

Updated at

2022-09-02 03:34:05 UTC

NP-MRD ID

NP0147883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone

Description

4,4'-Dimethoxy-1,1'-dimethyl-1H,1'H,2H,2'H,5H,5'H,6H,6'H-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.). 4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone is found in Mercurialis perennis. Based on a literature review very few articles have been published on 4,4'-dimethoxy-1,1'-dimethyl-1H,1'H,2H,2'H,5H,5'H,6H,6'H-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.7534   -3.4995   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.5234    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.3751    0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.1842   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.0843    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.2669   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    2.3231   -0.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    3.5770   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.5121   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271    2.6298   -0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    0.4964    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    0.6805    0.2743 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -0.7311    0.5641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949   -1.8586    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6693   -0.9466    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -2.0818    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    0.9209    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    2.1152    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178    0.7375    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    1.8826    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -0.5544    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623   -0.7816    0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -1.6494    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -2.8367    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -3.9422   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -3.0515   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -4.2806   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5138    4.0981   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891    4.2154   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    3.5539   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.6705    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -1.8496    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -2.7648    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.6182   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    2.1098    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    2.7598   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 23  3  1  0
 15  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
 14 31  1  0
 14 32  1  0
 14 33  1  0
M  END


  Mrv1652309022205342D          

 24 25  0  0  0  0            999 V2000
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0147883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(=O)N(C)C(=O)C1=O)C1=C(OC)C(=O)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O8/c1-15-11(19)5(9(23-3)7(17)13(15)21)6-10(24-4)8(18)14(22)16(2)12(6)20/h1-4H3

> <INCHI_KEY>
KXNCBUQBOJFLGJ-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O8

> <MOLECULAR_WEIGHT>
336.256

> <EXACT_MASS>
336.059365354

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.76446522041779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4'-dimethoxy-1,1'-dimethyl-1H,1'H,2H,2'H,5H,5'H,6H,6'H-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-1.619437221333334

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.658469553979019

> <JCHEM_POLAR_SURFACE_AREA>
127.35999999999999

> <JCHEM_REFRACTIVITY>
78.33539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    5   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    3   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₂N₂O₈

Average Mass

336.2560 Da

Monoisotopic Mass

336.05937 Da

IUPAC Name

4,4'-dimethoxy-1,1'-dimethyl-1H,1'H,2H,2'H,5H,5'H,6H,6'H-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone

Traditional Name

4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone

CAS Registry Number

Not Available

SMILES

COC1=C(C(=O)N(C)C(=O)C1=O)C1=C(OC)C(=O)C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C14H12N2O8/c1-15-11(19)5(9(23-3)7(17)13(15)21)6-10(24-4)8(18)14(22)16(2)12(6)20/h1-4H3

InChI Key

KXNCBUQBOJFLGJ-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

Species Name	Source	Reference
Mercurialis perennis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyridines. Hydropyridines are compounds containing a hydrogenated pyridine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Hydropyridines

Alternative Parents

Substituents

Hydropyridine
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Vinylogous ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Azacycle
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.39	ALOGPS
logP	-1.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	127.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.34 m³·mol⁻¹	ChemAxon
Polarizability	29.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

14239984

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone (NP0147883)

MOL for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

3D MOL for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

3D SDF for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

3D-SDF for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

PDB for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

3D PDB for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

SMILES for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

INCHI for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

Structure for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)

3D Structure for NP0147883 (4,4'-dimethoxy-1,1'-dimethyl-[3,3'-bipyridine]-2,2',5,5',6,6'-hexone)