[3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid

C26H30F3N4O3- — CID 159830854

About [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid

[3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid (PubChem CID 159830854) has the molecular formula C26H30F3N4O3- and a molecular weight of 503.55 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid
• PubChem CID: 159830854
• Molecular Formula: C26H30F3N4O3-
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.23
• IUPAC Name: [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid
• SMILES: FC(F)(F)Oc1cccc(C[N-]CC2C3CN(CC4CC5C=CC4C5)CC23)c1.O=C(O)c1cnc[nH]1
• InChI: InChI=1S/C22H26F3N2O.C4H4N2O2/c23-22(24,25)28-18-3-1-2-15(8-18)9-26-10-19-20-12-27(13-21(19)20)11-17-7-14-4-5-16(17)6-14;7-4(8)3-1-5-2-6-3/h1-5,8,14,16-17,19-21H,6-7,9-13H2;1-2H,(H,5,6)(H,7,8)/q-1
• InChIKey: NNLFYFNGEAHGFK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 92.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid?

The IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid (CID 159830854) is [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid.

What is the SMILES notation for [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid?

The canonical SMILES for [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid is FC(F)(F)Oc1cccc(C[N-]CC2C3CN(CC4CC5C=CC4C5)CC23)c1.O=C(O)c1cnc[nH]1.

What is the InChIKey of [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid?

The InChIKey is NNLFYFNGEAHGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N2O.C4H4N2O2/c23-22(24,25)28-18-3-1-2-15(8-18)9-26-10-19-20-12-27(13-21(19)20)11-17-7-14-4-5-16(17)6-14;7-4(8)3-1-5-2-6-3/h1-5,8,14,16-17,19-21H,6-7,9-13H2;1-2H,(H,5,6)(H,7,8)/q-1;.

What are the key properties of [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid?

[3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide;1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 159830854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).