NP-MRD: Showing NP-Card for 5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane (NP0218403)

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Record Information

Version

2.0

Created at

2022-09-05 19:03:48 UTC

Updated at

2022-09-05 19:03:48 UTC

NP-MRD ID

NP0218403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane

Description

5-[(1-Ethyl-7-methyl-decahydroquinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]Heptadecane belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring. 5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane is found in Huperzia lucidula. 5-[(1-Ethyl-7-methyl-decahydroquinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]Heptadecane is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507122D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004161507122D          

 33 38  0  0  0  0            999 V2000
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    1.9382    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -0.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2412   -0.4329    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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 33  1  0  0  0  0
  7 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CCCC2C(CC3CCC4C5CC6C(CC(C)CC6N(C)C5)CC4N3)CC(C)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C30H53N3/c1-5-33-10-6-7-26-21(11-20(3)14-30(26)33)15-24-8-9-25-23-16-27-22(17-28(25)31-24)12-19(2)13-29(27)32(4)18-23/h19-31H,5-18H2,1-4H3

> <INCHI_KEY>
KUAFTTDYFQSMKD-UHFFFAOYSA-N

> <FORMULA>
C30H53N3

> <MOLECULAR_WEIGHT>
455.775

> <EXACT_MASS>
455.423948719

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.64332861224128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1-ethyl-7-methyl-decahydroquinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.362820005333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
11.09580784883887

> <JCHEM_POLAR_SURFACE_AREA>
18.509999999999998

> <JCHEM_REFRACTIVITY>
140.28119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1-ethyl-7-methyl-octahydro-2H-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      17.377  -2.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.160  -1.169   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.734  -1.752   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.526  -3.277   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.100  -3.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.883  -2.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.091  -1.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.874  -0.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.449  -1.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.231  -0.086   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.440   1.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.223   2.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.797   1.801   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.757   3.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.774   2.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.515   1.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.694   0.028   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.287  -0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.064   0.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.417  -0.657   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.010   1.657   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.377   2.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.995   4.061   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.033   5.264   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.618   4.329   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.162  -0.581   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.589   0.275   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.806  -0.668   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.083   1.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.508   1.661   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.717   3.187   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.725   0.718   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.517  -0.808   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   27                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   14                                                       
CONECT   26   17   27                                                       
CONECT   27   26   13   28                                                  
CONECT   28   27   10                                                       
CONECT   29    8   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₃N₃

Average Mass

455.7750 Da

Monoisotopic Mass

455.42395 Da

IUPAC Name

5-[(1-ethyl-7-methyl-decahydroquinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane

Traditional Name

5-[(1-ethyl-7-methyl-octahydro-2H-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane

CAS Registry Number

Not Available

SMILES

CCN1CCCC2C(CC3CCC4C5CC6C(CC(C)CC6N(C)C5)CC4N3)CC(C)CC12

InChI Identifier

InChI=1S/C30H53N3/c1-5-33-10-6-7-26-21(11-20(3)14-30(26)33)15-24-8-9-25-23-16-27-22(17-28(25)31-24)12-19(2)13-29(27)32(4)18-23/h19-31H,5-18H2,1-4H3

InChI Key

KUAFTTDYFQSMKD-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
Huperzia lucidula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolidines. These are organic compounds containing a quinolidine or decahydroquinoline moiety, which is a bicyclic skeleton consisting of a piperidine fused to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolidines

Sub Class

Not Available

Direct Parent

Quinolidines

Alternative Parents

Substituents

Quinolidine
Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	5.22	ALOGPS
logP	5.36	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	11.1	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	18.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.28 m³·mol⁻¹	ChemAxon
Polarizability	58.64 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane (NP0218403)

MOL for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

3D MOL for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

3D SDF for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

3D-SDF for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

PDB for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

3D PDB for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

SMILES for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

INCHI for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

Structure for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)

3D Structure for NP0218403 (5-[(1-ethyl-7-methyl-octahydro-2h-quinolin-5-yl)methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.0²,⁷.0¹³,¹⁷]heptadecane)