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Showing NP-Card for 2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde (NP0184863)

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Record Information
Version1.0
Created at2022-09-04 00:06:03 UTC
Updated at2022-09-04 00:06:04 UTC
NP-MRD IDNP0184863
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde
Description2-(Pyridin-3-yl)pyrrolidine-1-carbaldehyde belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. 2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde is found in Duboisia hopwoodii. 2-(Pyridin-3-yl)pyrrolidine-1-carbaldehyde is a strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)


  Mrv1652304272018422D          

 13 14  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.3977   -2.4254   -0.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -1.7815   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.6467    0.2441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -0.1234    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    1.3549    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    1.5991    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.2761    0.6048 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0523    0.0510    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.1551    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454   -1.3471   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.2655   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9211   -1.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    1.1028   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -2.1896   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -0.2122    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -0.5743    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    1.9983    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    1.5224   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.8199   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.4312    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163    0.2677    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -1.9944    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -2.3156   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -0.3912   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    2.0778   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  7  3  1  0
  9  8  1  0
  2 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  1
 13 25  1  0
 11 24  1  0
 10 23  1  0
  9 22  1  0
M  END
Download

3D SDF for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)


  Mrv1652304272018422D          

 13 14  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -2.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.5152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0045   -1.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184863

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CN1CCCC1C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2

> <INCHI_KEY>
GQLSEYOOXBRDFZ-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O

> <MOLECULAR_WEIGHT>
176.219

> <EXACT_MASS>
176.094963014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.635615754995204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.34073032233333317

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.789406779172514

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
49.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)

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PDB for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.058  -5.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.914  -4.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.392  -4.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.102  -1.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -3.072  -2.828   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -5.608  -2.004   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    9   11                                                       
CONECT    8   12   13                                                       
CONECT    9    3    7   10                                                  
CONECT   10    4    9   12                                                  
CONECT   11    5    7                                                       
CONECT   12    6    8   10                                                  
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)
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SMILES for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)
O=CN1CCCC1C1=CN=CC=C1
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INCHI for NP0184863 (2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde)
InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2
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SynonymsNot Available
Chemical FormulaC10H12N2O
Average Mass176.2190 Da
Monoisotopic Mass176.09496 Da
IUPAC Name2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde
Traditional Name2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde
CAS Registry NumberNot Available
SMILES
O=CN1CCCC1C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2
InChI KeyGQLSEYOOXBRDFZ-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 Origin
Species NameSourceReference
Duboisia hopwoodiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyrrolidinylpyridines  
Direct ParentPyrrolidinylpyridines  
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
    • 

  • Alkaloid or derivatives
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP0.55ALOGPS
logP0.34ChemAxon
logS-0.3ALOGPS
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area33.2 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.44 m³·mol⁻¹ChemAxon
Polarizability18.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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 References
  1. LOTUS database [Link]