tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline

C35H44N12O2 — CID 123497870

About tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline

tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 123497870) has the molecular formula C35H44N12O2 and a molecular weight of 664.82 g/mol. Its IUPAC name is tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

• Compound Name: tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline
• PubChem CID: 123497870
• Molecular Formula: C35H44N12O2
• Molecular Weight: 664.82 g/mol
• Exact Mass: 664.37
• IUPAC Name: tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline
• SMILES: Cc1cc(C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nncn3c2c1.Cc1cc(C)c2nc(N3CCNCC3)c3nncn3c2c1
• InChI: InChI=1S/C20H26N6O2.C15H18N6/c1-13-10-14(2)16-15(11-13)26-12-21-23-18(26)17(22-16)24-6-8-25(9-7-24)19(27)28-20(3,4)5;1-10-7-11(2)13-12(8-10)21-9-17-19-15(21)14(18-13)20-5-3-16-4-6-20/h10-12H,6-9H2,1-5H3;7-9,16H,3-6H2,1-2H3
• InChIKey: TXXXRMMUMIOOLN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 134.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.82
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline?

The IUPAC name of tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline (CID 123497870) is tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline.

What is the SMILES notation for tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline?

The canonical SMILES for tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1cc(C)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3nncn3c2c1.Cc1cc(C)c2nc(N3CCNCC3)c3nncn3c2c1.

What is the InChIKey of tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline?

The InChIKey is TXXXRMMUMIOOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2.C15H18N6/c1-13-10-14(2)16-15(11-13)26-12-21-23-18(26)17(22-16)24-6-8-25(9-7-24)19(27)28-20(3,4)5;1-10-7-11(2)13-12(8-10)21-9-17-19-15(21)14(18-13)20-5-3-16-4-6-20/h10-12H,6-9H2,1-5H3;7-9,16H,3-6H2,1-2H3.

What are the key properties of tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline?

tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 664.82 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(6,8-dimethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)piperazine-1-carboxylate;6,8-dimethyl-4-piperazin-1-yl-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 123497870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).