About [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide (PubChem CID 87437686) has the molecular formula C27H27BrN4O4
and a molecular weight of 551.44 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide.
Molecular Properties
| Compound Name | [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide |
|---|
| PubChem CID | 87437686 |
|---|
| Molecular Formula | C27H27BrN4O4 |
|---|
| Molecular Weight | 551.44 g/mol |
|---|
| Exact Mass | 550.12 |
|---|
| IUPAC Name | [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide |
|---|
| SMILES | O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1cnccn1.[Br-] |
|---|
| InChI | InChI=1S/C27H26N4O4.BrH/c32-25(30-24-15-28-11-12-29-24)17-31-13-9-18(10-14-31)23(16-31)35-26(33)27(34)21-7-3-1-5-19(21)20-6-2-4-8-22(20)27;/h1-8,11-12,15,18,23,34H,9-10,13-14,16-17H2;1H/t18?,23-,31?;/m0./s1 |
|---|
| InChIKey | SLCAXYRZANJZTL-SGFHCSRJSA-N |
|---|
| XLogP | -0.51 |
|---|
| TPSA | 101.41 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.44 |
| LogP ≤ 5 | -0.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Analyze [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
The IUPAC name of [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide (CID 87437686) is [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide.
What is the SMILES notation for [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
The canonical SMILES for [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(O)c3ccccc3-c3ccccc31)C2)Nc1cnccn1.[Br-].
What is the InChIKey of [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
The InChIKey is SLCAXYRZANJZTL-SGFHCSRJSA-N. The full InChI is InChI=1S/C27H26N4O4.BrH/c32-25(30-24-15-28-11-12-29-24)17-31-13-9-18(10-14-31)23(16-31)35-26(33)27(34)21-7-3-1-5-19(21)20-6-2-4-8-22(20)27;/h1-8,11-12,15,18,23,34H,9-10,13-14,16-17H2;1H/t18?,23-,31?;/m0./s1.
What are the key properties of [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?
[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide has a molecular weight of 551.44 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide is sourced from PubChem (CID 87437686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).