tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate

C28H33N5O3 — CID 162221100

About tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate

tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate (PubChem CID 162221100) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate
• PubChem CID: 162221100
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate
• SMILES: Cc1nnc2c(NCCCCCC(=O)OC(C)(C)C)nc3cc(C(=O)Cc4ccccc4)ccc3n12
• InChI: InChI=1S/C28H33N5O3/c1-19-31-32-27-26(29-16-10-6-9-13-25(35)36-28(2,3)4)30-22-18-21(14-15-23(22)33(19)27)24(34)17-20-11-7-5-8-12-20/h5,7-8,11-12,14-15,18H,6,9-10,13,16-17H2,1-4H3,(H,29,30)
• InChIKey: ZUCZSRSFRHTNSZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate?

The IUPAC name of tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate (CID 162221100) is tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate.

What is the SMILES notation for tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate?

The canonical SMILES for tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate is Cc1nnc2c(NCCCCCC(=O)OC(C)(C)C)nc3cc(C(=O)Cc4ccccc4)ccc3n12.

What is the InChIKey of tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate?

The InChIKey is ZUCZSRSFRHTNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-19-31-32-27-26(29-16-10-6-9-13-25(35)36-28(2,3)4)30-22-18-21(14-15-23(22)33(19)27)24(34)17-20-11-7-5-8-12-20/h5,7-8,11-12,14-15,18H,6,9-10,13,16-17H2,1-4H3,(H,29,30).

What are the key properties of tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate?

tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate has a molecular weight of 487.60 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[1-methyl-7-(2-phenylacetyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]hexanoate is sourced from PubChem (CID 162221100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).