6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene

C25H26ClN3O4 — CID 176710428

IUPAC6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)cc(N2CCOC2=O)c1.Cc1ccccc1
InChIInChI=1S/C18H18ClN3O4.C7H8/c1-10-7-12(9-13(8-10)22-5-6-26-18(22)25)11(2)20-14-3-4-15(19)21-16(14)17(23)24;1-7-5-3-2-4-6-7/h3-4,7-9,11,20H,5-6H2,1-2H3,(H,23,24);2-6H,1H3
InChIKeyGITIEJDJVBKQOW-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.87
Rot. Bonds5

About 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene

6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene (PubChem CID 176710428) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene.

Molecular Properties

Compound Name6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene
PubChem CID176710428
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Name6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)cc(N2CCOC2=O)c1.Cc1ccccc1
InChIInChI=1S/C18H18ClN3O4.C7H8/c1-10-7-12(9-13(8-10)22-5-6-26-18(22)25)11(2)20-14-3-4-15(19)21-16(14)17(23)24;1-7-5-3-2-4-6-7/h3-4,7-9,11,20H,5-6H2,1-2H3,(H,23,24);2-6H,1H3
InChIKeyGITIEJDJVBKQOW-UHFFFAOYSA-N
XLogP5.87
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene?
The IUPAC name of 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene (CID 176710428) is 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene.
What is the SMILES notation for 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene?
The canonical SMILES for 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)cc(N2CCOC2=O)c1.Cc1ccccc1.
What is the InChIKey of 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene?
The InChIKey is GITIEJDJVBKQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4.C7H8/c1-10-7-12(9-13(8-10)22-5-6-26-18(22)25)11(2)20-14-3-4-15(19)21-16(14)17(23)24;1-7-5-3-2-4-6-7/h3-4,7-9,11,20H,5-6H2,1-2H3,(H,23,24);2-6H,1H3.
What are the key properties of 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene?
6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene has a molecular weight of 467.95 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[3-methyl-5-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethylamino]pyridine-2-carboxylic acid;toluene is sourced from PubChem (CID 176710428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).