ChemFOnt: Showing chemical card for {4-[(2-acetyl-3-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium (CFc000157282)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:51 UTC

Chemfont ID

CFc000157282

Molecule Identification

Common Name

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

Definition

Based on a literature review very few articles have been published on {4-[(2-acetyl-3-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-3-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-3-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-3-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-3-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(CC(O)[N](C)(C)(C2CC2=CC=C(O[S+](O)(=O)=O)C=C2)C(C)=O)C=C1

InChI Identifier

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

InChI Key

WHQLKEZNUWDRGA-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	-0.15	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	129.27 m³·mol⁻¹	ChemAxon
Polarizability	46.87 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

HMDB0176874

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-3-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium (CFc000157282)

MOL for CFc000157282 ({4-[(2-acetyl-3-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 CFc000157282 ({4-[(2-acetyl-3-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 CFc000157282 ({4-[(2-acetyl-3-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 CFc000157282 ({4-[(2-acetyl-3-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

PDB for CFc000157282 ({4-[(2-acetyl-3-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 CFc000157282 ({4-[(2-acetyl-3-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

SMILES for CFc000157282 ({4-[(2-acetyl-3-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

INCHI for CFc000157282 ({4-[(2-acetyl-3-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)

Structure for CFc000157282 ({4-[(2-acetyl-3-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 CFc000157282 ({4-[(2-acetyl-3-hydroxy-7,8-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-1-yl)methyl]phenoxy}(hydroxy)dioxo-λ⁵-sulfanium)