NP-MRD: Showing NP-Card for 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0256944)

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Record Information

Version

1.0

Created at

2022-09-07 21:56:01 UTC

Updated at

2022-09-07 21:56:01 UTC

NP-MRD ID

NP0256944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

Description

1,9,13-Trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol is found in Albizia amara. 1,9,13-Trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506482D          

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M  END

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  Mrv1533004241506482D          

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M  END
> <DATABASE_ID>
NP0256944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H52N4O/c1-5-6-7-8-9-10-11-16-24-23-25(30)26-17-14-20-27(2)18-12-13-19-28(3)21-15-22-29(24)4/h24H,5-23H2,1-4H3,(H,26,30)

> <INCHI_KEY>
OAURMGVSLFVKFS-UHFFFAOYSA-N

> <FORMULA>
C25H52N4O

> <MOLECULAR_WEIGHT>
424.718

> <EXACT_MASS>
424.41411231

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.254366857905815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadecan-6-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
3.9359830263333326

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.192678004369505

> <JCHEM_PKA_STRONGEST_BASIC>
10.263225645653367

> <JCHEM_POLAR_SURFACE_AREA>
38.82000000000001

> <JCHEM_REFRACTIVITY>
131.95079999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.862   6.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.528   5.427   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.194   6.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.860   5.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.527   6.197   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.807   5.427   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.141   6.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.474   5.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.808   6.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.808   7.737   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.359   7.217   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.416   8.434   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.876   8.387   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.282   9.707   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.128  11.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.345  12.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.137  13.854   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.355  14.797   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.147  16.323   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.780  14.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.998  15.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.423  14.574   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.631  13.048   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.413  12.105   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.988  12.688   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.621  10.579   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.404   9.636   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.612   8.110   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.394   7.168   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.635   5.647   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   10   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₅₂N₄O

Average Mass

424.7180 Da

Monoisotopic Mass

424.41411 Da

IUPAC Name

1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadecan-6-one

Traditional Name

1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadecan-6-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC1CC(=O)NCCCN(C)CCCCN(C)CCCN1C

InChI Identifier

InChI=1S/C25H52N4O/c1-5-6-7-8-9-10-11-16-24-23-25(30)26-17-14-20-27(2)18-12-13-19-28(3)21-15-22-29(24)4/h24H,5-23H2,1-4H3,(H,26,30)

InChI Key

OAURMGVSLFVKFS-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
Albizia amara	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Amine
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.77	ALOGPS
logP	3.94	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.19	ChemAxon
pKa (Strongest Basic)	10.26	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.95 m³·mol⁻¹	ChemAxon
Polarizability	54.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

10455058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0256944)

MOL for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D MOL for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D SDF for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D-SDF for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

PDB for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D PDB for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

SMILES for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

INCHI for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

Structure for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D Structure for NP0256944 (1,9,13-trimethyl-8-nonyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)