[6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate

C20H22N2O9S2 — CID 140550667

IUPAC[6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate
SMILESCOc1ccc(-c2nc(C)c3cc(OC)c(OC)c(OS(C)(=O)=O)c3c2OS(C)(=O)=O)cn1
InChIInChI=1S/C20H22N2O9S2/c1-11-13-9-14(27-2)18(29-4)20(31-33(6,25)26)16(13)19(30-32(5,23)24)17(22-11)12-7-8-15(28-3)21-10-12/h7-10H,1-6H3
InChIKeyYVCYBTQOJACCOH-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.31
Rot. Bonds8

About [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate

[6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate (PubChem CID 140550667) has the molecular formula C20H22N2O9S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate.

Molecular Properties

Compound Name[6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate
PubChem CID140550667
Molecular FormulaC20H22N2O9S2
Molecular Weight498.54 g/mol
Exact Mass498.08
IUPAC Name[6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate
SMILESCOc1ccc(-c2nc(C)c3cc(OC)c(OC)c(OS(C)(=O)=O)c3c2OS(C)(=O)=O)cn1
InChIInChI=1S/C20H22N2O9S2/c1-11-13-9-14(27-2)18(29-4)20(31-33(6,25)26)16(13)19(30-32(5,23)24)17(22-11)12-7-8-15(28-3)21-10-12/h7-10H,1-6H3
InChIKeyYVCYBTQOJACCOH-UHFFFAOYSA-N
XLogP2.31
TPSA140.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate?
The IUPAC name of [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate (CID 140550667) is [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate.
What is the SMILES notation for [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate?
The canonical SMILES for [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate is COc1ccc(-c2nc(C)c3cc(OC)c(OC)c(OS(C)(=O)=O)c3c2OS(C)(=O)=O)cn1.
What is the InChIKey of [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate?
The InChIKey is YVCYBTQOJACCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O9S2/c1-11-13-9-14(27-2)18(29-4)20(31-33(6,25)26)16(13)19(30-32(5,23)24)17(22-11)12-7-8-15(28-3)21-10-12/h7-10H,1-6H3.
What are the key properties of [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate?
[6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate has a molecular weight of 498.54 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-3-(6-methoxy-3-pyridinyl)-1-methyl-4-methylsulfonyloxyisoquinolin-5-yl] methanesulfonate is sourced from PubChem (CID 140550667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).