2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid

C26H27N7O3 — CID 158175224

About 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid

2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 158175224) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid
• PubChem CID: 158175224
• Molecular Formula: C26H27N7O3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid
• SMILES: [H]/N=C(\N)c1cc(C)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(=O)O)c4n3)nn2)c(C)c1
• InChI: InChI=1S/C26H27N7O3/c1-14-7-17(24(27)28)8-15(2)20(14)5-6-23(34)22-13-33(31-30-22)12-19-11-32-10-18(16-3-4-16)9-21(26(35)36)25(32)29-19/h7-11,13,16H,3-6,12H2,1-2H3,(H3,27,28)(H,35,36)
• InChIKey: FXXPPDSTABDJEO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 152.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid?

The IUPAC name of 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid (CID 158175224) is 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid?

The canonical SMILES for 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid is [H]/N=C(\N)c1cc(C)c(CCC(=O)c2cn(Cc3cn4cc(C5CC5)cc(C(=O)O)c4n3)nn2)c(C)c1.

What is the InChIKey of 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid?

The InChIKey is FXXPPDSTABDJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-14-7-17(24(27)28)8-15(2)20(14)5-6-23(34)22-13-33(31-30-22)12-19-11-32-10-18(16-3-4-16)9-21(26(35)36)25(32)29-19/h7-11,13,16H,3-6,12H2,1-2H3,(H3,27,28)(H,35,36).

What are the key properties of 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid?

2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 485.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(4-carbamimidoyl-2,6-dimethylphenyl)propanoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 158175224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).