2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid

C21H19F3N2O7S — CID 174227830

IUPAC2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid
SMILESCOc1cnc2c(c1)C(N1CCc3c(OS(=O)(=O)C(F)(F)F)cc(C(=O)O)cc3C1=O)CCC2
InChIInChI=1S/C21H19F3N2O7S/c1-32-12-9-15-16(25-10-12)3-2-4-17(15)26-6-5-13-14(19(26)27)7-11(20(28)29)8-18(13)33-34(30,31)21(22,23)24/h7-10,17H,2-6H2,1H3,(H,28,29)
InChIKeyUAWRTVHMFHOZGN-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.09
Rot. Bonds5

About 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid

2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid (PubChem CID 174227830) has the molecular formula C21H19F3N2O7S and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid
PubChem CID174227830
Molecular FormulaC21H19F3N2O7S
Molecular Weight500.45 g/mol
Exact Mass500.09
IUPAC Name2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid
SMILESCOc1cnc2c(c1)C(N1CCc3c(OS(=O)(=O)C(F)(F)F)cc(C(=O)O)cc3C1=O)CCC2
InChIInChI=1S/C21H19F3N2O7S/c1-32-12-9-15-16(25-10-12)3-2-4-17(15)26-6-5-13-14(19(26)27)7-11(20(28)29)8-18(13)33-34(30,31)21(22,23)24/h7-10,17H,2-6H2,1H3,(H,28,29)
InChIKeyUAWRTVHMFHOZGN-UHFFFAOYSA-N
XLogP3.09
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid?
The IUPAC name of 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid (CID 174227830) is 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid is COc1cnc2c(c1)C(N1CCc3c(OS(=O)(=O)C(F)(F)F)cc(C(=O)O)cc3C1=O)CCC2.
What is the InChIKey of 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid?
The InChIKey is UAWRTVHMFHOZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O7S/c1-32-12-9-15-16(25-10-12)3-2-4-17(15)26-6-5-13-14(19(26)27)7-11(20(28)29)8-18(13)33-34(30,31)21(22,23)24/h7-10,17H,2-6H2,1H3,(H,28,29).
What are the key properties of 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid?
2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid has a molecular weight of 500.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5,6,7,8-tetrahydroquinolin-5-yl)-1-oxo-5-(trifluoromethylsulfonyloxy)-3,4-dihydroisoquinoline-7-carboxylic acid is sourced from PubChem (CID 174227830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).