3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid

C17H22N4O4 — CID 120700023

About 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120700023) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid
• PubChem CID: 120700023
• Molecular Formula: C17H22N4O4
• Molecular Weight: 346.39 g/mol
• Exact Mass: 346.16
• IUPAC Name: 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid
• SMILES: CCOC1CC(NC(=O)c2ccc3nnc(C)n3c2)(C(=O)O)C1(C)C
• InChI: InChI=1S/C17H22N4O4/c1-5-25-12-8-17(15(23)24,16(12,3)4)18-14(22)11-6-7-13-20-19-10(2)21(13)9-11/h6-7,9,12H,5,8H2,1-4H3,(H,18,22)(H,23,24)
• InChIKey: NHMPTPGIAYJREB-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.39
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120700023) is 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc3nnc(C)n3c2)(C(=O)O)C1(C)C.

What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid?

The InChIKey is NHMPTPGIAYJREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-5-25-12-8-17(15(23)24,16(12,3)4)18-14(22)11-6-7-13-20-19-10(2)21(13)9-11/h6-7,9,12H,5,8H2,1-4H3,(H,18,22)(H,23,24).

What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid?

3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).