1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one

C24H26ClN5O3 — CID 158779025

About 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one

1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one (PubChem CID 158779025) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one
• PubChem CID: 158779025
• Molecular Formula: C24H26ClN5O3
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one
• SMILES: COc1cc2nc(NCCCCCC(=O)c3ccc(Cl)cc3)c3nnc(C)n3c2cc1OC
• InChI: InChI=1S/C24H26ClN5O3/c1-15-28-29-24-23(27-18-13-21(32-2)22(33-3)14-19(18)30(15)24)26-12-6-4-5-7-20(31)16-8-10-17(25)11-9-16/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27)
• InChIKey: IQVKHQWEZALULU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	5.11
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 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one?

The IUPAC name of 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one (CID 158779025) is 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one.

What is the SMILES notation for 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one?

The canonical SMILES for 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one is COc1cc2nc(NCCCCCC(=O)c3ccc(Cl)cc3)c3nnc(C)n3c2cc1OC.

What is the InChIKey of 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one?

The InChIKey is IQVKHQWEZALULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-15-28-29-24-23(27-18-13-21(32-2)22(33-3)14-19(18)30(15)24)26-12-6-4-5-7-20(31)16-8-10-17(25)11-9-16/h8-11,13-14H,4-7,12H2,1-3H3,(H,26,27).

What are the key properties of 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one?

1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one has a molecular weight of 467.96 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexan-1-one is sourced from PubChem (CID 158779025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).