NP-MRD: Showing NP-Card for n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid (NP0185689)

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Record Information

Version

2.0

Created at

2022-09-04 01:12:00 UTC

Updated at

2022-09-04 01:12:00 UTC

NP-MRD ID

NP0185689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid

Description

N-(7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)-2-(N-methyldec-9-enamido)-3-phenylpropanimidic acid belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. N-(7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)-2-(N-methyldec-9-enamido)-3-phenylpropanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509272D          

 32 33  0  0  0  0            999 V2000
    2.6048   -0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -3.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -3.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -1.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351   -1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7496   -0.9062    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  2  0  0  0  0
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  2 22  1  0  0  0  0
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 31 32  2  0  0  0  0
M  END

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
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    9.2226    1.9040    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241509272D          

 32 33  0  0  0  0            999 V2000
    2.6048   -0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0185689

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C(CC1=CC=CC=C1)C(=O)NC1CCCCNC1=O)C(=O)CCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-12-18-24(30)29(2)23(20-21-15-10-9-11-16-21)26(32)28-22-17-13-14-19-27-25(22)31/h3,9-11,15-16,22-23H,1,4-8,12-14,17-20H2,2H3,(H,27,31)(H,28,32)

> <INCHI_KEY>
UNVIKJZRLTXMOH-UHFFFAOYSA-N

> <FORMULA>
C26H39N3O3

> <MOLECULAR_WEIGHT>
441.616

> <EXACT_MASS>
441.299142128

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.34485213705234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N-{1-[(2-oxoazepan-3-yl)carbamoyl]-2-phenylethyl}dec-9-enamide

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.002438869000001

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.232743873702795

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.677162216489883

> <JCHEM_PKA_STRONGEST_BASIC>
-1.246447147249655

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
127.74449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-{1-[(2-oxoazepan-3-yl)carbamoyl]-2-phenylethyl}dec-9-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

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       4.862  -0.152   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.862  -1.692   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.529  -2.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.529  -4.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.195  -4.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.195  -6.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.861  -7.082   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.472  -6.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.472  -4.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.861  -4.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.195  -1.692   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.195  -0.152   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.861  -2.462   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.472  -1.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.745  -2.559   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.216  -2.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.779  -0.672   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.009   0.662   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.486   0.892   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.357  -0.156   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.076   0.407   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.196  -2.462   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.196  -4.002   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.530  -1.692   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.863  -2.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.197  -1.692   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.531  -2.462   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.864  -1.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.198  -2.462   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.532  -1.692   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.865  -2.462   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.199  -1.692   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
N-(7-Hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)-2-(N-methyldec-9-enamido)-3-phenylpropanimidate	Generator

Chemical Formula

C₂₆H₃₉N₃O₃

Average Mass

441.6160 Da

Monoisotopic Mass

441.29914 Da

IUPAC Name

N-methyl-N-{1-[(2-oxoazepan-3-yl)carbamoyl]-2-phenylethyl}dec-9-enamide

Traditional Name

N-methyl-N-{1-[(2-oxoazepan-3-yl)carbamoyl]-2-phenylethyl}dec-9-enamide

CAS Registry Number

Not Available

SMILES

CN(C(CC1=CC=CC=C1)C(=O)NC1CCCCNC1=O)C(=O)CCCCCCCC=C

InChI Identifier

InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-12-18-24(30)29(2)23(20-21-15-10-9-11-16-21)26(32)28-22-17-13-14-19-27-25(22)31/h3,9-11,15-16,22-23H,1,4-8,12-14,17-20H2,2H3,(H,27,31)(H,28,32)

InChI Key

UNVIKJZRLTXMOH-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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Azepine
N-acyl-amine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactim
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	4.08	ALOGPS
logP	4	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.51 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	127.74 m³·mol⁻¹	ChemAxon
Polarizability	51.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

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 n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid (NP0185689)

MOL for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

3D MOL for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

3D SDF for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

3D-SDF for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

PDB for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

3D PDB for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

SMILES for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

INCHI for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

Structure for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)

3D Structure for NP0185689 (n-(2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl)-2-(n-methyldec-9-enamido)-3-phenylpropanimidic acid)