N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide

C21H31N7O2 — CID 142746152

About N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide

N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (PubChem CID 142746152) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
• PubChem CID: 142746152
• Molecular Formula: C21H31N7O2
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.25
• IUPAC Name: N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide
• SMILES: CNc1cc2c(cc1OC)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12
• InChI: InChI=1S/C21H31N7O2/c1-13(2)10-19(29)23-8-6-7-9-24-20-21-27-26-14(3)28(21)17-11-16(22-4)18(30-5)12-15(17)25-20/h11-13,22H,6-10H2,1-5H3,(H,23,29)(H,24,25)
• InChIKey: QVRKGZKJBUALSX-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 105.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
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 N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?

The IUPAC name of N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide (CID 142746152) is N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?

The canonical SMILES for N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide is CNc1cc2c(cc1OC)nc(NCCCCNC(=O)CC(C)C)c1nnc(C)n12.

What is the InChIKey of N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?

The InChIKey is QVRKGZKJBUALSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-13(2)10-19(29)23-8-6-7-9-24-20-21-27-26-14(3)28(21)17-11-16(22-4)18(30-5)12-15(17)25-20/h11-13,22H,6-10H2,1-5H3,(H,23,29)(H,24,25).

What are the key properties of N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide?

N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide has a molecular weight of 413.53 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[7-methoxy-1-methyl-8-(methylamino)-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 142746152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).