ChemFOnt: Showing chemical card for {2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid (CFc000157551)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:44:16 UTC

Chemfont ID

CFc000157551

Molecule Identification

Common Name

{2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid

Definition

{2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid is possibly neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonate	Generator
{2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulphonate	Generator
{2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₂H₂₈NO₉S

Average Molecular Weight

482.52

Monoisotopic Molecular Weight

482.14847766

IUPAC Name

{2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-4-yl}oxidanesulfonic acid

Traditional Name

{2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2lambda5-isoquinolin-4-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(CC2C3=CC(O)=C(OC)C=C3C(C[N]2(C)C(C)=O)OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C22H28NO9S/c1-13(24)23(2)12-22(32-33(26,27)28)16-11-20(30-4)18(25)10-15(16)17(23)8-14-6-7-19(29-3)21(9-14)31-5/h6-7,9-11,17,22,25H,8,12H2,1-5H3,(H,26,27,28)

InChI Key

PETUEYOCXFHPKW-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	0.024 g/L	ALOGPS
logP	1.12	ALOGPS
logS	-4.3	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.49 m³·mol⁻¹	ChemAxon
Polarizability	48.12 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

HMDB0177143

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 {2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid (CFc000157551)

MOL for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

3D MOL for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

3D SDF for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

3D-SDF for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

PDB for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

3D PDB for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

SMILES for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

INCHI for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

Structure for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)

3D Structure for CFc000157551 ({2-acetyl-1-[(3,4-dimethoxyphenyl)methyl]-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydro-2λ⁵-isoquinolin-4-yl}oxidanesulfonic acid)