NP-MRD: Showing NP-Card for 5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine (NP0186279)

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Record Information

Version

2.0

Created at

2022-09-04 02:04:24 UTC

Updated at

2022-09-04 02:04:24 UTC

NP-MRD ID

NP0186279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine

Description

5-[4-(1,3-Dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-9,11-dien-14-amine belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. 5-[4-(1,3-Dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]Nonadeca-9,11-dien-14-amine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181503002D          

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M  END

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M  END


  Mrv1533004181503002D          

 35 40  0  0  0  0            999 V2000
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    1.1546    0.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    2.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    3.6075    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1CCN(C)CC1C)C1CCC2C1(C)CCC1=CC3=CCC(CC33CCC21O3)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N2O/c1-22(7-8-24-14-18-34(6)21-23(24)2)28-11-12-29-30(28,3)15-13-26-19-25-9-10-27(33(4)5)20-31(25)16-17-32(26,29)35-31/h9,19,22-24,27-29H,7-8,10-18,20-21H2,1-6H3

> <INCHI_KEY>
NHQQBQFKOMCHDG-UHFFFAOYSA-N

> <FORMULA>
C32H52N2O

> <MOLECULAR_WEIGHT>
480.781

> <EXACT_MASS>
480.407964302

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.96749538197137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
5.572349255999999

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.079767751208255

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
149.14019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       9.474   0.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.519   1.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.874   2.399   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.185   1.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.540   2.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.585   3.861   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.940   4.592   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      16.251   3.783   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      17.607   4.514   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.207   2.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.851   1.513   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.806  -0.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.208   2.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.091   4.012   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.595   4.376   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.787   3.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.783   1.891   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.900   0.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.267   0.423   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.751   0.126   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.722   1.323   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.155   0.921   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.084   2.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.413   1.653   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.562   2.682   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.226   4.188   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.262   4.651   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.533   3.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.493   5.048   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.058   4.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.194   2.907   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.865   3.255   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -2.358   5.231   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.828   4.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.021   6.734   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13    2   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   13   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29   32                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   16   21   32                                             
CONECT   32   31   28                                                       
CONECT   33   26   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂N₂O

Average Mass

480.7810 Da

Monoisotopic Mass

480.40796 Da

IUPAC Name

5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine

Traditional Name

5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine

CAS Registry Number

Not Available

SMILES

CC(CCC1CCN(C)CC1C)C1CCC2C1(C)CCC1=CC3=CCC(CC33CCC21O3)N(C)C

InChI Identifier

InChI=1S/C32H52N2O/c1-22(7-8-24-14-18-34(6)21-23(24)2)28-11-12-29-30(28,3)15-13-26-19-25-9-10-27(33(4)5)20-31(25)16-17-32(26,29)35-31/h9,19,22-24,27-29H,7-8,10-18,20-21H2,1-6H3

InChI Key

NHQQBQFKOMCHDG-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrans. Pyrans are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Not Available

Direct Parent

Pyrans

Alternative Parents

Substituents

Piperidine
Pyran
Oxolane
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
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	6.41	ALOGPS
logP	5.57	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	10.08	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.14 m³·mol⁻¹	ChemAxon
Polarizability	60.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

77909617

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine (NP0186279)

MOL for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

3D MOL for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

3D SDF for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

3D-SDF for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

PDB for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

3D PDB for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

SMILES for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

INCHI for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

Structure for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)

3D Structure for NP0186279 (5-[4-(1,3-dimethylpiperidin-4-yl)butan-2-yl]-n,n,6-trimethyl-19-oxapentacyclo[14.2.1.0¹,⁹.0²,⁶.0¹¹,¹⁶]nonadeca-9,11-dien-14-amine)