ChemFOnt: Showing chemical card for 6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000148947)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:30:22 UTC

Chemfont ID

CFc000148947

Molecule Identification

Common Name

6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on 6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[(1-Benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₃NO₈

Average Molecular Weight

441.436

Monoisotopic Molecular Weight

441.142366705

IUPAC Name

6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C2C(CC3=CC=CC=C3)=NC=CC2=C1

InChI Identifier

InChI=1S/C23H23NO8/c1-30-16-10-13-7-8-24-15(9-12-5-3-2-4-6-12)14(13)11-17(16)31-23-20(27)18(25)19(26)21(32-23)22(28)29/h2-8,10-11,18-21,23,25-27H,9H2,1H3,(H,28,29)

InChI Key

UGMPHJBIAJZPBT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Pyridine
Heteroaromatic compound
Secondary alcohol
Acetal
Azacycle
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Ether
Carboxylic acid
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	1.68	ALOGPS
logP	-0.39	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	5.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.12 m³·mol⁻¹	ChemAxon
Polarizability	44.21 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

HMDB0168539

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000148947)

MOL for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000148947 (6-[(1-benzyl-6-methoxyisoquinolin-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)