[6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C21H17F3N2O6S — CID 129270421

IUPAC[6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(C#CC(O)N4CCCCC4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H17F3N2O6S/c22-21(23,24)33(30,31)32-26-19(28)15-6-4-5-14-13(7-9-16(18(14)15)20(26)29)8-10-17(27)25-11-2-1-3-12-25/h4-7,9,17,27H,1-3,11-12H2
InChIKeyOGZWTTPYOUJQGT-UHFFFAOYSA-N
MW482.44 g/mol
LogP2.37
Rot. Bonds3

About [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 129270421) has the molecular formula C21H17F3N2O6S and a molecular weight of 482.44 g/mol. Its IUPAC name is [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID129270421
Molecular FormulaC21H17F3N2O6S
Molecular Weight482.44 g/mol
Exact Mass482.08
IUPAC Name[6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(C#CC(O)N4CCCCC4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H17F3N2O6S/c22-21(23,24)33(30,31)32-26-19(28)15-6-4-5-14-13(7-9-16(18(14)15)20(26)29)8-10-17(27)25-11-2-1-3-12-25/h4-7,9,17,27H,1-3,11-12H2
InChIKeyOGZWTTPYOUJQGT-UHFFFAOYSA-N
XLogP2.37
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 129270421) is [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2cccc3c(C#CC(O)N4CCCCC4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is OGZWTTPYOUJQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O6S/c22-21(23,24)33(30,31)32-26-19(28)15-6-4-5-14-13(7-9-16(18(14)15)20(26)29)8-10-17(27)25-11-2-1-3-12-25/h4-7,9,17,27H,1-3,11-12H2.
What are the key properties of [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 482.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-hydroxy-3-piperidin-1-ylprop-1-ynyl)-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 129270421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).