N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate

C27H36F3N4O4+ — CID 160825479

About N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate

N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 160825479) has the molecular formula C27H36F3N4O4+ and a molecular weight of 537.60 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 160825479
• Molecular Formula: C27H36F3N4O4+
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
• SMILES: COC1CC[NH+](Cc2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)[n+]3ccccc23)CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H34N4O2.C2HF3O2/c1-31-20-5-8-28(9-6-20)16-21-22-4-2-3-7-29(22)23(26-21)24(30)27-25-13-17-10-18(14-25)12-19(11-17)15-25;3-2(4,5)1(6)7/h2-4,7,17-20H,5-6,8-16H2,1H3,(H,27,30);(H,6,7)/p+1
• InChIKey: MABRLTPIVOIXLV-UHFFFAOYSA-O
• XLogP: 0.94
• TPSA: 102.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 160825479) is N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate is COC1CC[NH+](Cc2[nH]c(C(=O)NC34CC5CC(CC(C5)C3)C4)[n+]3ccccc23)CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is MABRLTPIVOIXLV-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N4O2.C2HF3O2/c1-31-20-5-8-28(9-6-20)16-21-22-4-2-3-7-29(22)23(26-21)24(30)27-25-13-17-10-18(14-25)12-19(11-17)15-25;3-2(4,5)1(6)7/h2-4,7,17-20H,5-6,8-16H2,1H3,(H,27,30);(H,6,7)/p+1.

What are the key properties of N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 537.60 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-1-[(4-methoxypiperidin-1-ium-1-yl)methyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 160825479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).