[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

C17H23F3N2O3S — CID 87685788

IUPAC[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCC1CCCN1CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C17H23F3N2O3S/c1-13-3-2-7-22(13)10-9-21-8-6-14-11-16(5-4-15(14)12-21)25-26(23,24)17(18,19)20/h4-5,11,13H,2-3,6-10,12H2,1H3
InChIKeyDZISASHRVPJVCE-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.76
Rot. Bonds5

About [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 87685788) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
PubChem CID87685788
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCC1CCCN1CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C17H23F3N2O3S/c1-13-3-2-7-22(13)10-9-21-8-6-14-11-16(5-4-15(14)12-21)25-26(23,24)17(18,19)20/h4-5,11,13H,2-3,6-10,12H2,1H3
InChIKeyDZISASHRVPJVCE-UHFFFAOYSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (CID 87685788) is [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is CC1CCCN1CCN1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is DZISASHRVPJVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-13-3-2-7-22(13)10-9-21-8-6-14-11-16(5-4-15(14)12-21)25-26(23,24)17(18,19)20/h4-5,11,13H,2-3,6-10,12H2,1H3.
What are the key properties of [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 392.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87685788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).