[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate

C21H20F3NO7S — CID 87076985

IUPAC[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc2cc(-c3cc(OC)c(OC)c(OS(=O)(=O)C(F)(F)F)c3)nc(C)c2cc1OC
InChIInChI=1S/C21H20F3NO7S/c1-11-14-10-17(29-3)16(28-2)7-12(14)6-15(25-11)13-8-18(30-4)20(31-5)19(9-13)32-33(26,27)21(22,23)24/h6-10H,1-5H3
InChIKeyBBYIGUJZEWPKCO-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.47
Rot. Bonds7

About [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate

[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 87076985) has the molecular formula C21H20F3NO7S and a molecular weight of 487.45 g/mol. Its IUPAC name is [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID87076985
Molecular FormulaC21H20F3NO7S
Molecular Weight487.45 g/mol
Exact Mass487.09
IUPAC Name[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc2cc(-c3cc(OC)c(OC)c(OS(=O)(=O)C(F)(F)F)c3)nc(C)c2cc1OC
InChIInChI=1S/C21H20F3NO7S/c1-11-14-10-17(29-3)16(28-2)7-12(14)6-15(25-11)13-8-18(30-4)20(31-5)19(9-13)32-33(26,27)21(22,23)24/h6-10H,1-5H3
InChIKeyBBYIGUJZEWPKCO-UHFFFAOYSA-N
XLogP4.47
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[5-(7,8-dimethoxyquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
CID 88875925
3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline
CID 25165022
1-[4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]ethanone
CID 143741295
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
3-methoxy-5-methyl-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 10990645
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
2,3,6,7-tetramethoxy-1-methylnaphthalene
CID 163473055
CID 159540912
CID 159540912
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123
(2-iodosulfanyl-3,4-dimethoxy-5-methylphenyl) trifluoromethanesulfonate
CID 146619372
N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide
CID 143741270

Frequently Asked Questions

What is the IUPAC name of [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate (CID 87076985) is [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate is COc1cc2cc(-c3cc(OC)c(OC)c(OS(=O)(=O)C(F)(F)F)c3)nc(C)c2cc1OC.
What is the InChIKey of [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is BBYIGUJZEWPKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO7S/c1-11-14-10-17(29-3)16(28-2)7-12(14)6-15(25-11)13-8-18(30-4)20(31-5)19(9-13)32-33(26,27)21(22,23)24/h6-10H,1-5H3.
What are the key properties of [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate?
[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 487.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87076985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).