NP-MRD: Showing NP-Card for 5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid (NP0282107)

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Record Information

Version

2.0

Created at

2022-09-09 08:48:59 UTC

Updated at

2022-09-09 08:49:00 UTC

NP-MRD ID

NP0282107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid

Description

5-Butoxy-N-[(octahydro-1H-quinolizin-1-yl)methyl]-5-oxopentanimidic acid belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom. 5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid is found in Sophora alopecuroides. 5-Butoxy-N-[(octahydro-1H-quinolizin-1-yl)methyl]-5-oxopentanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    8.8037   -0.2002   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8656   -1.1734   -2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -0.6311   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610   -0.4129   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0887   -0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0086    0.3602    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    0.1653    1.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    0.8922    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819    1.0915    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092    1.6227    2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751    0.7648    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344   -0.3514    1.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    1.1784    1.7981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.3907    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744    0.1527   -0.1596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5375    1.4628   -0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9008    2.0758   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248    1.1686   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340   -0.0749   -0.8083 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8758   -1.0298   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   -2.0034   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -2.1452    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -2.0418   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -0.7128   -0.7553 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4469    0.8429   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311   -0.3569   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486   -0.4059   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2388   -1.3065   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203   -2.1653   -1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    0.3069   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.3786   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0153   -1.3422   -0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    0.3397   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9665    0.1717    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    1.8393    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    1.8017    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499    0.0920    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    2.6115    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    1.8230    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160    2.1300    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -0.5356    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.9678    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -0.3702   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667    1.3666   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    2.1571   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    2.3618    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8365    3.0332   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    1.0413   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9308    1.6448   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565   -1.6350   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7458   -0.5500   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4655   -3.0088   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993   -1.5591    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -1.3264    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0963   -3.1405    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023   -2.3087    0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -2.8745   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437   -0.9047   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 15  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  6
M  END


  Mrv1533004171522012D          

 24 25  0  0  0  0            999 V2000
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.0000    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
  3  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  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)CCCC(=O)NCC1CCCN2CCCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C19H34N2O3/c1-2-3-14-24-19(23)11-6-10-18(22)20-15-16-8-7-13-21-12-5-4-9-17(16)21/h16-17H,2-15H2,1H3,(H,20,22)

> <INCHI_KEY>
CWJHHOQFXOOROL-UHFFFAOYSA-N

> <FORMULA>
C19H34N2O3

> <MOLECULAR_WEIGHT>
338.492

> <EXACT_MASS>
338.256942963

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.518066248911225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
butyl 4-{[(octahydro-1H-quinolizin-1-yl)methyl]carbamoyl}butanoate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.3717090246666657

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.933215015106303

> <JCHEM_PKA_STRONGEST_BASIC>
9.465559379637291

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
95.48209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 4-[(octahydro-1H-quinolizin-1-ylmethyl)carbamoyl]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.006  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      29.341  -1.540   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      30.675   0.770   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      32.008   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      36.009   0.770   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      37.343   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.009  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.676   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   15   19                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
5-Butoxy-N-[(octahydro-1H-quinolizin-1-yl)methyl]-5-oxopentanimidate	Generator

Chemical Formula

C₁₉H₃₄N₂O₃

Average Mass

338.4920 Da

Monoisotopic Mass

338.25694 Da

IUPAC Name

butyl 4-{[(octahydro-1H-quinolizin-1-yl)methyl]carbamoyl}butanoate

Traditional Name

butyl 4-[(octahydro-1H-quinolizin-1-ylmethyl)carbamoyl]butanoate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CCCC(=O)NCC1CCCN2CCCCC12

InChI Identifier

InChI=1S/C19H34N2O3/c1-2-3-14-24-19(23)11-6-10-18(22)20-15-16-8-7-13-21-12-5-4-9-17(16)21/h16-17H,2-15H2,1H3,(H,20,22)

InChI Key

CWJHHOQFXOOROL-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
Sophora alopecuroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolizines. Quinolizines are compounds containing a quinolizine moiety, which consists of two fused pyridine rings sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolizines

Sub Class

Not Available

Direct Parent

Quinolizines

Alternative Parents

Substituents

Quinolizidine
Quinolizine
Fatty acid ester
Fatty amide
N-acyl-amine
Piperidine
Fatty acyl
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.26	ALOGPS
logP	2.37	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.93	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	95.48 m³·mol⁻¹	ChemAxon
Polarizability	40.52 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

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

12125578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid (NP0282107)

MOL for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

3D MOL for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

3D SDF for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

3D-SDF for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

PDB for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

3D PDB for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

SMILES for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

INCHI for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

Structure for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)

3D Structure for NP0282107 (5-butoxy-n-(octahydro-1h-quinolizin-1-ylmethyl)-5-oxopentanimidic acid)