[1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate

C23H25F3N2O5S — CID 86722479

IUPAC[1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cn1)C1(Cc3ccccn3)CCC3(CC1CCC2)OCCO3)C(F)(F)F
InChIInChI=1S/C23H25F3N2O5S/c24-23(25,26)34(29,30)33-20-12-16-4-3-5-17-13-22(31-10-11-32-22)8-7-21(17,19(16)15-28-20)14-18-6-1-2-9-27-18/h1-2,6,9,12,15,17H,3-5,7-8,10-11,13-14H2
InChIKeySTKFWGVEULYPNF-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.07
Rot. Bonds4

About [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate

[1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate (PubChem CID 86722479) has the molecular formula C23H25F3N2O5S and a molecular weight of 498.52 g/mol. Its IUPAC name is [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate
PubChem CID86722479
Molecular FormulaC23H25F3N2O5S
Molecular Weight498.52 g/mol
Exact Mass498.14
IUPAC Name[1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2c(cn1)C1(Cc3ccccn3)CCC3(CC1CCC2)OCCO3)C(F)(F)F
InChIInChI=1S/C23H25F3N2O5S/c24-23(25,26)34(29,30)33-20-12-16-4-3-5-17-13-22(31-10-11-32-22)8-7-21(17,19(16)15-28-20)14-18-6-1-2-9-27-18/h1-2,6,9,12,15,17H,3-5,7-8,10-11,13-14H2
InChIKeySTKFWGVEULYPNF-UHFFFAOYSA-N
XLogP4.07
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate?
The IUPAC name of [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate (CID 86722479) is [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate?
The canonical SMILES for [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2c(cn1)C1(Cc3ccccn3)CCC3(CC1CCC2)OCCO3)C(F)(F)F.
What is the InChIKey of [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate?
The InChIKey is STKFWGVEULYPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O5S/c24-23(25,26)34(29,30)33-20-12-16-4-3-5-17-13-22(31-10-11-32-22)8-7-21(17,19(16)15-28-20)14-18-6-1-2-9-27-18/h1-2,6,9,12,15,17H,3-5,7-8,10-11,13-14H2.
What are the key properties of [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate?
[1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate has a molecular weight of 498.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(pyridin-2-ylmethyl)spiro[1,3-dioxolane-2,13'-4-azatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene]-5'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86722479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).