N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide

C26H39N7O3 — CID 146342092

About N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide

N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide (PubChem CID 146342092) has the molecular formula C26H39N7O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide
• PubChem CID: 146342092
• Molecular Formula: C26H39N7O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.31
• IUPAC Name: N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide
• SMILES: COc1cc2nc(NCCCCNC(=O)CC(C)C)c3nnc(C)n3c2cc1NC(=O)CC(C)(C)C
• InChI: InChI=1S/C26H39N7O3/c1-16(2)12-22(34)27-10-8-9-11-28-24-25-32-31-17(3)33(25)20-13-19(21(36-7)14-18(20)30-24)29-23(35)15-26(4,5)6/h13-14,16H,8-12,15H2,1-7H3,(H,27,34)(H,28,30)(H,29,35)
• InChIKey: MYJNTRDYCHTQNN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.32
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-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide (CID 146342092) is N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide is COc1cc2nc(NCCCCNC(=O)CC(C)C)c3nnc(C)n3c2cc1NC(=O)CC(C)(C)C.

What is the InChIKey of N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide?

The InChIKey is MYJNTRDYCHTQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O3/c1-16(2)12-22(34)27-10-8-9-11-28-24-25-32-31-17(3)33(25)20-13-19(21(36-7)14-18(20)30-24)29-23(35)15-26(4,5)6/h13-14,16H,8-12,15H2,1-7H3,(H,27,34)(H,28,30)(H,29,35).

What are the key properties of N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide?

N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide has a molecular weight of 497.64 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-methoxy-1-methyl-4-[4-(3-methylbutanoylamino)butylamino]-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 146342092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).