7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid

C18H15F3N2O7S — CID 87130717

IUPAC7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)O)CCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O7S/c1-29-16(24)15-14(30-31(27,28)18(19,20)21)7-6-12(22-15)11-5-4-10-3-2-8-23(17(25)26)13(10)9-11/h4-7,9H,2-3,8H2,1H3,(H,25,26)
InChIKeyBVSLGNJTKFQURZ-UHFFFAOYSA-N
MW460.39 g/mol
LogP3.19
Rot. Bonds4

About 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid

7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 87130717) has the molecular formula C18H15F3N2O7S and a molecular weight of 460.39 g/mol. Its IUPAC name is 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID87130717
Molecular FormulaC18H15F3N2O7S
Molecular Weight460.39 g/mol
Exact Mass460.06
IUPAC Name7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)O)CCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O7S/c1-29-16(24)15-14(30-31(27,28)18(19,20)21)7-6-12(22-15)11-5-4-10-3-2-8-23(17(25)26)13(10)9-11/h4-7,9H,2-3,8H2,1H3,(H,25,26)
InChIKeyBVSLGNJTKFQURZ-UHFFFAOYSA-N
XLogP3.19
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.19
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 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 87130717) is 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is COC(=O)c1nc(-c2ccc3c(c2)N(C(=O)O)CCC3)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is BVSLGNJTKFQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O7S/c1-29-16(24)15-14(30-31(27,28)18(19,20)21)7-6-12(22-15)11-5-4-10-3-2-8-23(17(25)26)13(10)9-11/h4-7,9H,2-3,8H2,1H3,(H,25,26).
What are the key properties of 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 460.39 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 87130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).