ChemFOnt: Showing chemical card for 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CFc000226646)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:04 UTC

Chemfont ID

CFc000226646

Molecule Identification

Common Name

6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Definition

6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, also known as M1 alkaloid, belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Based on a literature review very few articles have been published on 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate	Generator
m1 Alkaloid	MeSH

Chemical Formula

C₁₂H₁₅NO₄

Average Molecular Weight

237.255

Monoisotopic Molecular Weight

237.100107967

IUPAC Name

6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Traditional Name

6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2CC(NCC2=C1)C(O)=O

InChI Identifier

InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)

InChI Key

BWYXEHBJIMGDEB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Alpha-amino acid
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Benzenoid
Amino acid
Amino acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Secondary amine
Azacycle
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen 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	2.11 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.79 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.37 m³·mol⁻¹	ChemAxon
Polarizability	24.73 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

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2412268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3160572

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CFc000226646)

MOL for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

3D MOL for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

3D SDF for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

3D-SDF for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

PDB for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

3D PDB for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

SMILES for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

INCHI for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

Structure for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)

3D Structure for CFc000226646 (6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid)