ChemFOnt: Showing chemical card for 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester (CFc000233924)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:04:22 UTC

Chemfont ID

CFc000233924

Molecule Identification

Common Name

1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester

Definition

1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester, also known as MED 27, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review very few articles have been published on 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-5-(4-benzoyl)pyrrole-2-acetate 2-(theophylline-7-yl)ethyl ester	Generator
MED 27	MeSH

Chemical Formula

C₂₄H₂₅N₅O₅

Average Molecular Weight

463.494

Monoisotopic Molecular Weight

463.185568925

IUPAC Name

2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate

Traditional Name

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl [1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate

CAS Registry Number

Not Available

SMILES

CN1C(CC(=O)OCCN2C=NC3=C2C(=O)N(C)C(=O)N3C)=CC=C1C(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3

InChI Key

TYIRBZOAKBEYEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Xanthine
6-oxopurine
Purinone
Imidazopyrimidine
Purine
Alkaloid or derivatives
Benzoyl
Pyrimidone
Toluene
Monocyclic benzene moiety
N-methylpyrrole
N-substituted imidazole
Pyrimidine
Substituted pyrrole
Benzenoid
Vinylogous amide
Pyrrole
Imidazole
Azole
Heteroaromatic compound
Lactam
Carboxylic acid ester
Urea
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	1.91	ALOGPS
logP	2.16	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.02 m³·mol⁻¹	ChemAxon
Polarizability	49.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254399

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3080969

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester (CFc000233924)

MOL for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D MOL for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D SDF for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D-SDF for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

PDB for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D PDB for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

SMILES for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

INCHI for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

Structure for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)

3D Structure for CFc000233924 (1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester)