ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate

C26H25N7O4 — CID 50787675

About ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate

ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate (PubChem CID 50787675) has the molecular formula C26H25N7O4 and a molecular weight of 499.53 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate
• PubChem CID: 50787675
• Molecular Formula: C26H25N7O4
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.20
• IUPAC Name: ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C#N)cc4)nc23)CC1
• InChI: InChI=1S/C26H25N7O4/c1-2-37-25(35)18-11-13-31(14-12-18)23-24-30-32(16-22(34)28-19-9-7-17(15-27)8-10-19)26(36)33(24)21-6-4-3-5-20(21)29-23/h3-10,18H,2,11-14,16H2,1H3,(H,28,34)
• InChIKey: UCYSDCOPSRLHBU-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 134.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate (CID 50787675) is ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C#N)cc4)nc23)CC1.

What is the InChIKey of ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate?

The InChIKey is UCYSDCOPSRLHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O4/c1-2-37-25(35)18-11-13-31(14-12-18)23-24-30-32(16-22(34)28-19-9-7-17(15-27)8-10-19)26(36)33(24)21-6-4-3-5-20(21)29-23/h3-10,18H,2,11-14,16H2,1H3,(H,28,34).

What are the key properties of ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate?

ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate has a molecular weight of 499.53 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[2-(4-cyanoanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 50787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).