3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate

C25H36N7O4- — CID 142406457

About 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate

3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate (PubChem CID 142406457) has the molecular formula C25H36N7O4- and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate.

Molecular Properties

• Compound Name: 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate
• PubChem CID: 142406457
• Molecular Formula: C25H36N7O4-
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.28
• IUPAC Name: 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate
• SMILES: Cc1nnc2c(NCCCCNC(=O)C([O-])C(C)C)nc3cc(OCCN4CCOCC4)ccc3n12
• InChI: InChI=1S/C25H36N7O4/c1-17(2)22(33)25(34)27-9-5-4-8-26-23-24-30-29-18(3)32(24)21-7-6-19(16-20(21)28-23)36-15-12-31-10-13-35-14-11-31/h6-7,16-17,22H,4-5,8-15H2,1-3H3,(H,26,28)(H,27,34)/q-1
• InChIKey: NWRWDVBPENBROX-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate?

The IUPAC name of 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate (CID 142406457) is 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate.

What is the SMILES notation for 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate?

The canonical SMILES for 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate is Cc1nnc2c(NCCCCNC(=O)C([O-])C(C)C)nc3cc(OCCN4CCOCC4)ccc3n12.

What is the InChIKey of 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate?

The InChIKey is NWRWDVBPENBROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N7O4/c1-17(2)22(33)25(34)27-9-5-4-8-26-23-24-30-29-18(3)32(24)21-7-6-19(16-20(21)28-23)36-15-12-31-10-13-35-14-11-31/h6-7,16-17,22H,4-5,8-15H2,1-3H3,(H,26,28)(H,27,34)/q-1.

What are the key properties of 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate?

3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate has a molecular weight of 498.61 g/mol, XLogP of 0.99, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[4-[[1-methyl-7-(2-morpholin-4-ylethoxy)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-olate is sourced from PubChem (CID 142406457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).