NP-MRD: Showing NP-Card for 1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole (NP0296153)

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Record Information

Version

2.0

Created at

2022-09-10 05:34:03 UTC

Updated at

2022-09-10 05:34:04 UTC

NP-MRD ID

NP0296153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole

Description

1-Benzoyl-5-methyl-4-(pentadec-7-en-1-yl)-2,3-dihydro-1H-pyrrole belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on 1-benzoyl-5-methyl-4-(pentadec-7-en-1-yl)-2,3-dihydro-1H-pyrrole.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207342D          

 29 30  0  0  0  0            999 V2000
    0.6830   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132   -5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8277   -5.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958   -5.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478   -5.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0039   -4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1532   -6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9737   -6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4587   -6.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1231   -7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3026   -7.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8177   -7.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4353   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284   -6.3085    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
  8  7  1  4  0  0  0
  8  9  2  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
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 16 17  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
M  END

     RDKit          3D

 70 71  0  0  0  0  0  0  0  0999 V2000
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   -9.3328   -0.4070    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4057    0.6830   -0.0896 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5625   -0.9621    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    0.6645    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486    1.1626    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8462    1.5107    0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    3.1678   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 66  1  0
M  END


  Mrv1652309102207342D          

 29 30  0  0  0  0            999 V2000
    0.6830   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974   -0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2553   -5.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4673   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478   -5.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6683   -5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0296153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC=CCCCCCCC1=C(C)N(CC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-22-23-28(24(25)2)27(29)26-20-17-15-18-21-26/h9-10,15,17-18,20-21H,3-8,11-14,16,19,22-23H2,1-2H3

> <INCHI_KEY>
RCKUZOBANSNGAE-UHFFFAOYSA-N

> <FORMULA>
C27H41NO

> <MOLECULAR_WEIGHT>
395.631

> <EXACT_MASS>
395.318814944

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.94490140449294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzoyl-5-methyl-4-(pentadec-7-en-1-yl)-2,3-dihydro-1H-pyrrole

> <JCHEM_LOGP>
7.8667550550000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.111084868610342

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
128.1956

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.275  -0.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.609  -1.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.609  -2.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.942  -3.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.942  -4.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.276  -5.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.276  -7.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.610  -7.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.610  -9.474   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.943 -10.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.277  -9.474   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.611 -10.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.944  -9.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.278 -10.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.612  -9.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.945 -10.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.352  -9.618   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.672  -8.112   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      18.383 -10.762   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      19.914 -10.601   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.541  -9.195   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.819 -11.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.351 -11.686   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.256 -12.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.630 -14.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.098 -14.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.193 -13.254   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.613 -12.096   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.106 -11.776   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   19   29                                                       
CONECT   29   28   16                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO

Average Mass

395.6310 Da

Monoisotopic Mass

395.31881 Da

IUPAC Name

1-benzoyl-5-methyl-4-(pentadec-7-en-1-yl)-2,3-dihydro-1H-pyrrole

Traditional Name

1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole

CAS Registry Number

Not Available

SMILES

CCCCCCCC=CCCCCCCC1=C(C)N(CC1)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-25-22-23-28(24(25)2)27(29)26-20-17-15-18-21-26/h9-10,15,17-18,20-21H,3-8,11-14,16,19,22-23H2,1-2H3

InChI Key

RCKUZOBANSNGAE-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 benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Pyrroline carboxylic acid or derivatives
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
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	7.87	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	128.2 m³·mol⁻¹	ChemAxon
Polarizability	51.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

162892013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole (NP0296153)

MOL for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

3D MOL for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

3D SDF for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

3D-SDF for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

PDB for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

3D PDB for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

SMILES for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

INCHI for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

Structure for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)

3D Structure for NP0296153 (1-benzoyl-2-methyl-3-(pentadec-7-en-1-yl)-4,5-dihydropyrrole)