5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid

C17H16N4O6 — CID 154904951

About 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid

5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid (PubChem CID 154904951) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid.

Molecular Properties

• Compound Name: 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid
• PubChem CID: 154904951
• Molecular Formula: C17H16N4O6
• Molecular Weight: 372.34 g/mol
• Exact Mass: 372.11
• IUPAC Name: 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid
• SMILES: O=C(O)C1Cc2nc[nH]c2CN1C(=O)Cc1noc2ccccc12.O=CO
• InChI: InChI=1S/C16H14N4O4.CH2O2/c21-15(6-10-9-3-1-2-4-14(9)24-19-10)20-7-12-11(17-8-18-12)5-13(20)16(22)23;2-1-3/h1-4,8,13H,5-7H2,(H,17,18)(H,22,23);1H,(H,2,3)
• InChIKey: GWLCTLIAZWLFLH-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 149.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.34
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?

The IUPAC name of 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid (CID 154904951) is 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid.

What is the SMILES notation for 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?

The canonical SMILES for 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid is O=C(O)C1Cc2nc[nH]c2CN1C(=O)Cc1noc2ccccc12.O=CO.

What is the InChIKey of 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?

The InChIKey is GWLCTLIAZWLFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4.CH2O2/c21-15(6-10-9-3-1-2-4-14(9)24-19-10)20-7-12-11(17-8-18-12)5-13(20)16(22)23;2-1-3/h1-4,8,13H,5-7H2,(H,17,18)(H,22,23);1H,(H,2,3).

What are the key properties of 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid?

5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid has a molecular weight of 372.34 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,2-benzoxazol-3-yl)acetyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid;formic acid is sourced from PubChem (CID 154904951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).