3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

C19H23N5O3 — CID 3243524

About 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid

3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (PubChem CID 3243524) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
• PubChem CID: 3243524
• Molecular Formula: C19H23N5O3
• Molecular Weight: 369.43 g/mol
• Exact Mass: 369.18
• IUPAC Name: 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid
• SMILES: O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O
• InChI: InChI=1S/C19H23N5O3/c25-17(26)9-8-15-18(27)23(13-12-22-10-4-1-5-11-22)19-20-14-6-2-3-7-16(14)24(19)21-15/h2-3,6-7H,1,4-5,8-13H2,(H,25,26)
• InChIKey: CVHOFPYBBGTEFG-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 92.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.43
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?

The IUPAC name of 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid (CID 3243524) is 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid.

What is the SMILES notation for 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?

The canonical SMILES for 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O.

What is the InChIKey of 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?

The InChIKey is CVHOFPYBBGTEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c25-17(26)9-8-15-18(27)23(13-12-22-10-4-1-5-11-22)19-20-14-6-2-3-7-16(14)24(19)21-15/h2-3,6-7H,1,4-5,8-13H2,(H,25,26).

What are the key properties of 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid?

3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid has a molecular weight of 369.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-4-(2-piperidin-1-ylethyl)-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 3243524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).