ChemFOnt: Showing chemical card for {4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium (CFc000157263)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:49 UTC

Chemfont ID

CFc000157263

Molecule Identification

Common Name

{4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium

Definition

{4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium 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 {4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo--sulphanium	Generator
{4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulphanium	Generator

Chemical Formula

C₂₂H₂₉NO₈S

Average Molecular Weight

467.53

Monoisotopic Molecular Weight

467.160839492

IUPAC Name

{4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-lambda5-sulfanium

Traditional Name

4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-2lambda5-isoquinolin-1-yl)methyl]phenoxy(hydroxy)dioxo-lambda5-sulfanium

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C(O)C[N](C)(C)(C2CC1=CC=C(O[S+](O)(=O)=O)C=C1)C(C)=O

InChI Identifier

InChI=1S/C22H29NO8S/c1-14(24)23(2,3)13-19(25)17-10-11-20(29-4)22(30-5)21(17)18(23)12-15-6-8-16(9-7-15)31-32(26,27)28/h6-11,18-19,25H,12-13H2,1-5H3,(H,26,27,28)/q+1

InChI Key

QBHDNGYGPRPYAQ-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
Phenylsulfate
Arylsulfate
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic cation
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	0.0013 g/L	ALOGPS
logP	-0.6	ALOGPS
logS	-5.6	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.33 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0176855

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 {4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium (CFc000157263)

MOL for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

3D MOL for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

3D SDF for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

3D-SDF for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

PDB for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

3D PDB for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

SMILES for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

INCHI for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

Structure for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

3D Structure for CFc000157263 ({4-[(2-acetyl-4-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)