4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid

C27H30N7O5+ — CID 123261388

About 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid

4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid (PubChem CID 123261388) has the molecular formula C27H30N7O5+ and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
• PubChem CID: 123261388
• Molecular Formula: C27H30N7O5+
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.23
• IUPAC Name: 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
• SMILES: COc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)[n+](C)c1OC
• InChI: InChI=1S/C27H29N7O5/c1-32-23(11-10-22(38-2)26(32)39-3)31-21-13-20(15-34-24(21)28-16-29-34)33-12-4-5-19(14-33)30-25(35)17-6-8-18(9-7-17)27(36)37/h6-11,13,15-16,19H,4-5,12,14H2,1-3H3,(H2,30,35,36,37)/p+1
• InChIKey: FKIJRVYFCXSCCX-UHFFFAOYSA-O
• XLogP: 2.41
• TPSA: 134.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid (CID 123261388) is 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid is COc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)[n+](C)c1OC.

What is the InChIKey of 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?

The InChIKey is FKIJRVYFCXSCCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N7O5/c1-32-23(11-10-22(38-2)26(32)39-3)31-21-13-20(15-34-24(21)28-16-29-34)33-12-4-5-19(14-33)30-25(35)17-6-8-18(9-7-17)27(36)37/h6-11,13,15-16,19H,4-5,12,14H2,1-3H3,(H2,30,35,36,37)/p+1.

What are the key properties of 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?

4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 532.58 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[8-[(5,6-dimethoxy-1-methylpyridin-1-ium-2-yl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 123261388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).