propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate

C26H31N5O4 — CID 158431770

About propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate

propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (PubChem CID 158431770) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.

Molecular Properties

• Compound Name: propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
• PubChem CID: 158431770
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
• SMILES: COc1cc2nc(NCCCCCC(=O)OC(C)C)c3nnc(-c4ccccc4)n3c2cc1OC
• InChI: InChI=1S/C26H31N5O4/c1-17(2)35-23(32)13-9-6-10-14-27-24-26-30-29-25(18-11-7-5-8-12-18)31(26)20-16-22(34-4)21(33-3)15-19(20)28-24/h5,7-8,11-12,15-17H,6,9-10,13-14H2,1-4H3,(H,27,28)
• InChIKey: HBSYOFUTWIQVKI-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?

The IUPAC name of propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate (CID 158431770) is propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate.

What is the SMILES notation for propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?

The canonical SMILES for propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is COc1cc2nc(NCCCCCC(=O)OC(C)C)c3nnc(-c4ccccc4)n3c2cc1OC.

What is the InChIKey of propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?

The InChIKey is HBSYOFUTWIQVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-17(2)35-23(32)13-9-6-10-14-27-24-26-30-29-25(18-11-7-5-8-12-18)31(26)20-16-22(34-4)21(33-3)15-19(20)28-24/h5,7-8,11-12,15-17H,6,9-10,13-14H2,1-4H3,(H,27,28).

What are the key properties of propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate?

propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate has a molecular weight of 477.57 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[(7,8-dimethoxy-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate is sourced from PubChem (CID 158431770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).