NP-MRD: Showing NP-Card for ({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine (NP0297110)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 07:08:53 UTC

Updated at

2022-09-10 07:08:53 UTC

NP-MRD ID

NP0297110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine

Description

Tambjamine H belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. ({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine is found in Virididentula dentata. Based on a literature review very few articles have been published on Tambjamine H.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.7231    1.5977   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    1.5266   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975    0.1186   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.2036   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617   -0.8596   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.7887   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    0.3196   -0.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.0116   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.9313   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    2.2896   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.7696   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1774    1.6843   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0989    1.7716    0.0314 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    0.6029    0.0277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.3563    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -1.8646    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.1966    0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619   -4.2450    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400    2.3368    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    0.6427    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0442    2.0211   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    2.1436   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7927    1.9007    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -0.3213   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -0.5072    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.8069   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    1.2794   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.9048   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6927    3.7980   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7675   -0.3821    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -1.9218    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -3.8373    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -4.9851    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -4.7812   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 16  2  0
 16 17  1  0
 17 18  1  0
 16 15  1  0
 15  8  2  0
  8  7  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7  6  1  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
 18 32  1  0
 18 33  1  0
 18 34  1  0
 15 31  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv1652309102209082D          

 18 19  0  0  0  0            999 V2000
   -0.1725    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    0.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -5.0367    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -3.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.4282    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
  4  3  1  4  0  0  0
  4  5  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCN=CC1=C(OC)C=C(N1)C1=CC=C(Br)N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16BrN3O/c1-3-6-15-8-11-12(18-2)7-10(16-11)9-4-5-13(14)17-9/h4-5,7-8,16-17H,3,6H2,1-2H3

> <INCHI_KEY>
ZLUJMGPJFRLCRQ-UHFFFAOYSA-N

> <FORMULA>
C13H16BrN3O

> <MOLECULAR_WEIGHT>
310.195

> <EXACT_MASS>
309.047675

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.61893153814703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(propyl)amine

> <JCHEM_LOGP>
2.679849900333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.964833546806652

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.723660013953946

> <JCHEM_PKA_STRONGEST_BASIC>
5.940338591166009

> <JCHEM_POLAR_SURFACE_AREA>
53.17

> <JCHEM_REFRACTIVITY>
77.02269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(propyl)amine

> <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      -0.322   4.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.322   2.744   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.012   1.974   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.012   0.434   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.345  -1.876   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.591  -2.782   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.021  -5.492   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.561  -5.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.036  -6.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.791  -7.862   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0       4.791  -9.402   0.000  0.00  0.00          Br+0
HETATM   14  N   UNK     0       3.545  -6.957   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.575  -4.246   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.365  -2.306   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.685  -0.799   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   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9                                                       
CONECT   15    8   16                                                       
CONECT   16   15    6   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₆BrN₃O

Average Mass

310.1950 Da

Monoisotopic Mass

309.04768 Da

IUPAC Name

({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(propyl)amine

Traditional Name

({5'-bromo-4-methoxy-1H,1'H-[2,2'-bipyrrole]-5-yl}methylidene)(propyl)amine

CAS Registry Number

Not Available

SMILES

CCCN=CC1=C(OC)C=C(N1)C1=CC=C(Br)N1

InChI Identifier

InChI=1S/C13H16BrN3O/c1-3-6-15-8-11-12(18-2)7-10(16-11)9-4-5-13(14)17-9/h4-5,7-8,16-17H,3,6H2,1-2H3

InChI Key

ZLUJMGPJFRLCRQ-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
Virididentula dentata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Alkyl aryl ethers

Alternative Parents

Substituents

Alkyl aryl ether
Substituted pyrrole
Aryl halide
Aryl bromide
Heteroaromatic compound
Pyrrole
Shiff base
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Aldimine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organobromide
Organohalogen compound
Imine
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	2.68	ChemAxon
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	5.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.17 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.02 m³·mol⁻¹	ChemAxon
Polarizability	30.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

135847012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine (NP0297110)

MOL for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

3D MOL for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

3D SDF for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

3D-SDF for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

PDB for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

3D PDB for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

SMILES for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

INCHI for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

Structure for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)

3D Structure for NP0297110 (({5'-bromo-4-methoxy-1h,1'h-[2,2'-bipyrrol]-5-yl}methylidene)(propyl)amine)