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

C22H23F3N2O7S — CID 153322169

IUPAC2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)O)C(C(C)(C)C)CC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H23F3N2O7S/c1-21(2,3)17-10-7-12-5-6-13(11-15(12)27(17)20(29)30)14-8-9-16(18(26-14)19(28)33-4)34-35(31,32)22(23,24)25/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,29,30)
InChIKeySHBBEIYQAKYBNJ-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.61
Rot. Bonds4

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

2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 153322169) has the molecular formula C22H23F3N2O7S and a molecular weight of 516.49 g/mol. Its IUPAC name is 2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID153322169
Molecular FormulaC22H23F3N2O7S
Molecular Weight516.49 g/mol
Exact Mass516.12
IUPAC Name2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)O)C(C(C)(C)C)CC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H23F3N2O7S/c1-21(2,3)17-10-7-12-5-6-13(11-15(12)27(17)20(29)30)14-8-9-16(18(26-14)19(28)33-4)34-35(31,32)22(23,24)25/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,29,30)
InChIKeySHBBEIYQAKYBNJ-UHFFFAOYSA-N
XLogP4.61
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.61
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-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 153322169) is 2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-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)C(C(C)(C)C)CC3)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is SHBBEIYQAKYBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O7S/c1-21(2,3)17-10-7-12-5-6-13(11-15(12)27(17)20(29)30)14-8-9-16(18(26-14)19(28)33-4)34-35(31,32)22(23,24)25/h5-6,8-9,11,17H,7,10H2,1-4H3,(H,29,30).
What are the key properties of 2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid?
2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 516.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 153322169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).