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Showing NP-Card for Coniine hydrochloride (NP0138231)

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Record Information
Version1.0
Created at2022-05-31 17:16:40 UTC
Updated at2022-05-31 17:16:40 UTC
NP-MRD IDNP0138231
Secondary Accession NumbersNone
Natural Product Identification
Common NameConiine hydrochloride
Description(2S)-2-propylpiperidine hydrochloride belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. It was first documented in 2022 (PMID: 35633637). Based on a literature review a significant number of articles have been published on (2S)-2-propylpiperidine hydrochloride (PMID: 35633636) (PMID: 35633635) (PMID: 35633634) (PMID: 35633633).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138231 (Coniine hydrochloride)


  Mrv1652305312219162D          

 11 10  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0716    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
Download

3D MOL for NP0138231 (Coniine hydrochloride)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    2.8514    0.5000   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.2097    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.7066    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.2615    0.1377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9527   -1.3873    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.8986    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    0.2537   -0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    1.3873   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    0.9748    0.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    1.6001   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.0240   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706    0.1530   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    1.1580    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726   -0.3055    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -0.9416    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179   -1.6792    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -0.1659   -0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -2.1305   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -1.7823    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375   -1.7379    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548   -0.5712    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -0.0352   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    0.5851   -0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.9969    0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    2.0447   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560    1.7164    0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
 10 28  1  0
  4 18  1  6
  3 16  1  0
  3 17  1  0
  2 14  1  0
  2 15  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
M  END
Download

3D SDF for NP0138231 (Coniine hydrochloride)


  Mrv1652305312219162D          

 11 10  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716    0.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0716    0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.[H][C@]1(CCC)CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H17N.ClH/c1-2-5-8-6-3-4-7-9-8;/h8-9H,2-7H2,1H3;1H/t8-;/m0./s1

> <INCHI_KEY>
JXBWZNQZRWZJIR-QRPNPIFTSA-N

> <FORMULA>
C8H18ClN

> <MOLECULAR_WEIGHT>
163.69

> <EXACT_MASS>
163.1127773

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
16.565288248708434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-propylpiperidine hydrochloride

> <JCHEM_LOGP>
2.0411537446666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.580740541813658

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
40.3792

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(+)-coniine hydrochloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0138231 (Coniine hydrochloride)

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PDB for NP0138231 (Coniine hydrochloride)
HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  H   UNK     0       4.400   0.847   0.000  0.00  0.00           H+0
HETATM    3  C   UNK     0       5.734   0.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.734   1.617   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.400   2.387   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.400   3.927   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.067  -0.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.067  -2.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.734  -3.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.400  -2.233   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.400  -0.693   0.000  0.00  0.00           N+0
CONECT    2    3                                                            
CONECT    3    2    4    7   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0138231 (Coniine hydrochloride)
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SMILES for NP0138231 (Coniine hydrochloride)
Cl.[H][C@]1(CCC)CCCCN1
Download
INCHI for NP0138231 (Coniine hydrochloride)
InChI=1S/C8H17N.ClH/c1-2-5-8-6-3-4-7-9-8;/h8-9H,2-7H2,1H3;1H/t8-;/m0./s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H18ClN
Average Mass163.6900 Da
Monoisotopic Mass163.11278 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number15991-59-0
SMILES
Cl.[H][C@]1(CCC)CCCCN1
InChI Identifier
InChI=1S/C8H17N.ClH/c1-2-5-8-6-3-4-7-9-8;/h8-9H,2-7H2,1H3;1H/t8-;/m0./s1
InChI KeyJXBWZNQZRWZJIR-QRPNPIFTSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives  
Alternative Parents
Substituents
  • Alkaloid or derivatives
    • 

  • Piperidine
    • 

  • Quaternary ammonium salt
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic chloride salt
    • 

  • Organic salt
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Organic cation
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9280825  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11105689  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Obilom RE, Amanyam CT, Ogunbode AM, Mosuro OA, Ndukwu GU, Onuoha FM, Grema BA, Akangoziri MD: Prevalence and Factors Associated with Depression among Resident Doctors in Nigeria: A Multi-Center Study. West Afr J Med. 2022 May 27;39(5):521-528. [PubMed:35633637  ] 
  2. Fischer FB, Deml MJ, Mausezahl D: Legionnaires' disease - a qualitative study on Swiss physicians' approaches to the diagnosis and treatment of community-acquired pneumonia. Swiss Med Wkly. 2022 May 2;152(17-18). pii: Swiss Med Wkly. 2022;152:w30157. doi: 10.4414/smw.2022.w30157. eCollection 2022 Apr 25. [PubMed:35633636  ] 
  3. Schneider C, Reimann S, Schmid J, Bernhard J, Rabaglio M, Campbell KL, Wilhelm M, Eser P: Qualitative analysis of facilitators and barriers to centre- and home-based exercise training in breast cancer patients - a Swiss tertiary centre experience. Swiss Med Wkly. 2022 May 12;(19-20). pii: Swiss Med Wkly. 2022;152:w30155. doi: 10.4414/smw.2022.w30155. eCollection 2022 May 9. [PubMed:35633635  ] 
  4. Adumah CC, Mosanya AO, Salami OF, Apata OK, Ogundele IO, Onuoha EC: Early Experience of Laparoscopic Surgery in a Teaching Hospital in Rural Nigeria. West Afr J Med. 2022 May 27;39(5):516-520. [PubMed:35633634  ] 
  5. Jungblut L, von Garnier C, Puhan M, Tomonaga Y, Kaufmann C, Azzola A, Burgi U, Bremerich J, Brutsche M, Christe A, Ebner L, Heverhagen JT, Eich C, Franzen D, Schmitt-Opitz I, Schneiter D, Spieldenner J, Horwath N, Kohler M, Weder W, Lovis A, Meuli R, Menig M, Beigelmann-Aubry C, Niemann T, Stohr S, Vock P, Senn O, Neuner-Jehle S, Selby K, Laures S, Ott S, Frauenfelder T: The Swiss Approach - feasibility of a national low-dose CT lung cancer screening program. Swiss Med Wkly. 2022 Apr 14;152(15-16). pii: Swiss Med Wkly. 2022;152:w30154. doi: 10.4414/smw.2022.w30154. eCollection 2022 Apr 11. [PubMed:35633633  ]