ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate

C21H24N4O5S — CID 95099163

About ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate

ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate (PubChem CID 95099163) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate
• PubChem CID: 95099163
• Molecular Formula: C21H24N4O5S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.15
• IUPAC Name: ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate
• SMILES: CCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cn2c1=O
• InChI: InChI=1S/C21H24N4O5S/c1-3-18(20(26)30-4-2)25-21(27)24-14-17(9-10-19(24)22-25)31(28,29)23-12-11-15-7-5-6-8-16(15)13-23/h5-10,14,18H,3-4,11-13H2,1-2H3/t18-/m1/s1
• InChIKey: BKORLCGXTKRKAU-GOSISDBHSA-N
• XLogP: 1.76
• TPSA: 102.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate?

The IUPAC name of ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate (CID 95099163) is ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate.

What is the SMILES notation for ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate?

The canonical SMILES for ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate is CCOC(=O)[C@@H](CC)n1nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cn2c1=O.

What is the InChIKey of ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate?

The InChIKey is BKORLCGXTKRKAU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-3-18(20(26)30-4-2)25-21(27)24-14-17(9-10-19(24)22-25)31(28,29)23-12-11-15-7-5-6-8-16(15)13-23/h5-10,14,18H,3-4,11-13H2,1-2H3/t18-/m1/s1.

What are the key properties of ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate?

ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate has a molecular weight of 444.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]butanoate is sourced from PubChem (CID 95099163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).