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

C26H28N6O4 — CID 45499342

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

ethyl 1-[2-[2-(3-methylanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate (PubChem CID 45499342) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is ethyl 1-[2-[2-(3-methylanilino)-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-(3-methylanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate
• PubChem CID: 45499342
• Molecular Formula: C26H28N6O4
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.22
• IUPAC Name: ethyl 1-[2-[2-(3-methylanilino)-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)Nc4cccc(C)c4)nc23)CC1
• InChI: InChI=1S/C26H28N6O4/c1-3-36-25(34)18-11-13-30(14-12-18)23-24-29-31(16-22(33)27-19-8-6-7-17(2)15-19)26(35)32(24)21-10-5-4-9-20(21)28-23/h4-10,15,18H,3,11-14,16H2,1-2H3,(H,27,33)
• InChIKey: YXPIVGXTJGRDLP-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 110.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(3-methylanilino)-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-(3-methylanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate (CID 45499342) is ethyl 1-[2-[2-(3-methylanilino)-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-(3-methylanilino)-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-(3-methylanilino)-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)Nc4cccc(C)c4)nc23)CC1.

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

The InChIKey is YXPIVGXTJGRDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-3-36-25(34)18-11-13-30(14-12-18)23-24-29-31(16-22(33)27-19-8-6-7-17(2)15-19)26(35)32(24)21-10-5-4-9-20(21)28-23/h4-10,15,18H,3,11-14,16H2,1-2H3,(H,27,33).

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

ethyl 1-[2-[2-(3-methylanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[2-(3-methylanilino)-2-oxoethyl]-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 45499342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).