N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate

C22H28F3N4O4+ — CID 158031564

About N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate

N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 158031564) has the molecular formula C22H28F3N4O4+ and a molecular weight of 469.48 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
• PubChem CID: 158031564
• Molecular Formula: C22H28F3N4O4+
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.21
• IUPAC Name: N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
• SMILES: O=C(NC1CC2CCC1C2)c1[nH]c(C[NH+]2CCOCC2)c2cccc[n+]12.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C20H26N4O2.C2HF3O2/c25-20(22-16-12-14-4-5-15(16)11-14)19-21-17(13-23-7-9-26-10-8-23)18-3-1-2-6-24(18)19;3-2(4,5)1(6)7/h1-3,6,14-16H,4-5,7-13H2,(H,22,25);(H,6,7)/p+1
• InChIKey: YZMFHXBZZVDOSC-UHFFFAOYSA-O
• XLogP: -0.61
• TPSA: 102.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	-0.61
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-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 158031564) is N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate is O=C(NC1CC2CCC1C2)c1[nH]c(C[NH+]2CCOCC2)c2cccc[n+]12.O=C([O-])C(F)(F)F.

What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

The InChIKey is YZMFHXBZZVDOSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O2.C2HF3O2/c25-20(22-16-12-14-4-5-15(16)11-14)19-21-17(13-23-7-9-26-10-8-23)18-3-1-2-6-24(18)19;3-2(4,5)1(6)7/h1-3,6,14-16H,4-5,7-13H2,(H,22,25);(H,6,7)/p+1.

What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate?

N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 469.48 g/mol, XLogP of -0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bicyclo[2.2.1]heptanyl)-1-(morpholin-4-ium-4-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 158031564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).