sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide

C28H21Cl2N6NaO7 — CID 157136664

About sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide

sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide (PubChem CID 157136664) has the molecular formula C28H21Cl2N6NaO7 and a molecular weight of 647.41 g/mol. Its IUPAC name is sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide
• PubChem CID: 157136664
• Molecular Formula: C28H21Cl2N6NaO7
• Molecular Weight: 647.41 g/mol
• Exact Mass: 646.07
• IUPAC Name: sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide
• SMILES: CCOC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.O=C(O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.[Na+].[OH-]
• InChI: InChI=1S/C15H12ClN3O3.C13H8ClN3O3.Na.H2O/c1-2-21-15(20)14-18-13(19-22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;14-9-5-8-3-7(1-2-10(8)15-6-9)4-11-16-12(13(18)19)20-17-11;;/h3-5,7-8H,2,6H2,1H3;1-3,5-6H,4H2,(H,18,19);;1H2/q;;+1;/p-1
• InChIKey: AJRYKMLEHQFDRJ-UHFFFAOYSA-M
• XLogP: 2.43
• TPSA: 197.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.41
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide?

The IUPAC name of sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide (CID 157136664) is sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide.

What is the SMILES notation for sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide?

The canonical SMILES for sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide is CCOC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.O=C(O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.[Na+].[OH-].

What is the InChIKey of sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide?

The InChIKey is AJRYKMLEHQFDRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12ClN3O3.C13H8ClN3O3.Na.H2O/c1-2-21-15(20)14-18-13(19-22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;14-9-5-8-3-7(1-2-10(8)15-6-9)4-11-16-12(13(18)19)20-17-11;;/h3-5,7-8H,2,6H2,1H3;1-3,5-6H,4H2,(H,18,19);;1H2/q;;+1;/p-1.

What are the key properties of sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide?

sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide has a molecular weight of 647.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide is sourced from PubChem (CID 157136664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).