[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide

C27H27BrN4O4 — CID 11534076

About [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide

[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide (PubChem CID 11534076) has the molecular formula C27H27BrN4O4 and a molecular weight of 551.44 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
• PubChem CID: 11534076
• Molecular Formula: C27H27BrN4O4
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.12
• IUPAC Name: [(3R)-1-[2-oxo-2-(pyrimidin-4-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)Nc1ccncn1.[Br-]
• InChI: InChI=1S/C27H26N4O4.BrH/c32-25(30-24-9-12-28-17-29-24)16-31-13-10-18(11-14-31)23(15-31)35-26(33)27(34)21-7-3-1-5-19(21)20-6-2-4-8-22(20)27;/h1-9,12,17-18,23,34H,10-11,13-16H2;1H/t18?,23-,31?;/m0./s1
• InChIKey: GBFGPOWJLPODQG-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'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?

The IUPAC name of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide (CID 11534076) is [(3R)-1-[2-oxo-2-(pyrimidin-4-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-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?

The canonical SMILES for [(3R)-1-[2-oxo-2-(pyrimidin-4-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)Nc1ccncn1.[Br-].

What is the InChIKey of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?

The InChIKey is GBFGPOWJLPODQG-SGFHCSRJSA-N. The full InChI is InChI=1S/C27H26N4O4.BrH/c32-25(30-24-9-12-28-17-29-24)16-31-13-10-18(11-14-31)23(15-31)35-26(33)27(34)21-7-3-1-5-19(21)20-6-2-4-8-22(20)27;/h1-9,12,17-18,23,34H,10-11,13-16H2;1H/t18?,23-,31?;/m0./s1.

What are the key properties of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide?

[(3R)-1-[2-oxo-2-(pyrimidin-4-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-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide is sourced from PubChem (CID 11534076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).