NP-MRD: Showing NP-Card for (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol (NP0336004)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 04:16:32 UTC

Updated at

2024-09-11 04:16:32 UTC

NP-MRD ID

NP0336004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol

Description

(E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061307112D          

 14 15  0  0  0  0            999 V2000
    0.4423   -1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5917    0.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC=C(O1)\C=C1\CCCN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2/b9-6-

> <INCHI_KEY>
HKIPZBSQJPFABU-TWGQIWQCSA-N

> <FORMULA>
C11H13NO2

> <MOLECULAR_WEIGHT>
191.2264

> <EXACT_MASS>
191.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.099887703420364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(3Z)-3,4,5,6-tetrahydropyridin-3-ylidenemethyl]furan-2-yl}methanol

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.7932918583333337

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775234936891433

> <JCHEM_PKA_STRONGEST_BASIC>
6.662693306379426

> <JCHEM_POLAR_SURFACE_AREA>
45.730000000000004

> <JCHEM_REFRACTIVITY>
55.3991

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(3Z)-5,6-dihydro-4H-pyridin-3-ylidenemethyl]furan-2-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.826  -2.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.357  -2.736   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.199  -1.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.794  -1.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.636  -0.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   3.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.262  -1.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.699  -0.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.105   0.078   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       5.136   4.275   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.223   1.060   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    9                                                       
CONECT    3    4   10                                                       
CONECT    4    3   11                                                       
CONECT    5    1   12                                                       
CONECT    6    9   10                                                       
CONECT    7    9   12                                                       
CONECT    8   11   13                                                       
CONECT    9    2    6    7                                                  
CONECT   10    3    6   14                                                  
CONECT   11    4    8   14                                                  
CONECT   12    5    7                                                       
CONECT   13    8                                                            
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₃NO₂

Average Mass

191.2264 Da

Monoisotopic Mass

191.09463 Da

IUPAC Name

{5-[(3Z)-3,4,5,6-tetrahydropyridin-3-ylidenemethyl]furan-2-yl}methanol

Traditional Name

{5-[(3Z)-5,6-dihydro-4H-pyridin-3-ylidenemethyl]furan-2-yl}methanol

CAS Registry Number

Not Available

SMILES

OCC1=CC=C(O1)\C=C1\CCCN=C1

InChI Identifier

InChI=1S/C11H13NO2/c13-8-11-4-3-10(14-11)6-9-2-1-5-12-7-9/h3-4,6-7,13H,1-2,5,8H2/b9-6-

InChI Key

HKIPZBSQJPFABU-TWGQIWQCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Tetrahydropyridines

Alternative Parents

Substituents

Tetrahydropyridine
Furan
Heteroaromatic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Oxacycle
Alcohol
Aromatic alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Imine
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	1.7	ALOGPS
logP	0.79	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	6.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.73 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.4 m³·mol⁻¹	ChemAxon
Polarizability	21.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033560

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011628

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

131751455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol (NP0336004)

MOL for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D MOL for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D SDF for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D-SDF for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

PDB for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D PDB for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

SMILES for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

INCHI for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

Structure for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)

3D Structure for NP0336004 ((E)-5-(3,4,5,6-Tetrahydro-3-pyridylidenemethyl)-2-furanmethanol)