2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate

C29H28N6O4 — CID 71767484

About 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate

2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate (PubChem CID 71767484) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate
• PubChem CID: 71767484
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate
• SMILES: Cc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)ccc1C(=O)NOCCOC(=O)C(C)C
• InChI: InChI=1S/C29H28N6O4/c1-18(2)29(37)38-13-14-39-33-28(36)23-8-7-22(15-19(23)3)25-10-11-26-27(31-25)35(34-32-26)17-20-6-9-24-21(16-20)5-4-12-30-24/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,33,36)
• InChIKey: TWUZEOFUFQXMPO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 121.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate?

The IUPAC name of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate (CID 71767484) is 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate.

What is the SMILES notation for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate?

The canonical SMILES for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate is Cc1cc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)ccc1C(=O)NOCCOC(=O)C(C)C.

What is the InChIKey of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate?

The InChIKey is TWUZEOFUFQXMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-18(2)29(37)38-13-14-39-33-28(36)23-8-7-22(15-19(23)3)25-10-11-26-27(31-25)35(34-32-26)17-20-6-9-24-21(16-20)5-4-12-30-24/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,33,36).

What are the key properties of 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate?

2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate has a molecular weight of 524.58 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoyl]amino]oxyethyl 2-methylpropanoate is sourced from PubChem (CID 71767484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).