[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide

C25H27BrN4O5 — CID 11548406

About [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide

[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide (PubChem CID 11548406) has the molecular formula C25H27BrN4O5 and a molecular weight of 543.42 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 11548406
• Molecular Formula: C25H27BrN4O5
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.12
• IUPAC Name: [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccoc1)C2)Nc1ccncn1.[Br-]
• InChI: InChI=1S/C25H26N4O5.BrH/c30-23(28-22-6-10-26-17-27-22)15-29-11-7-18(8-12-29)21(14-29)34-24(31)25(32,20-9-13-33-16-20)19-4-2-1-3-5-19;/h1-6,9-10,13,16-18,21,32H,7-8,11-12,14-15H2;1H/t18?,21-,25?,29?;/m0./s1
• InChIKey: OEYHQTXLMJHSOB-QVOXVMGDSA-N
• XLogP: -0.90
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide (CID 11548406) is [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for [(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccoc1)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] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide?

The InChIKey is OEYHQTXLMJHSOB-QVOXVMGDSA-N. The full InChI is InChI=1S/C25H26N4O5.BrH/c30-23(28-22-6-10-26-17-27-22)15-29-11-7-18(8-12-29)21(14-29)34-24(31)25(32,20-9-13-33-16-20)19-4-2-1-3-5-19;/h1-6,9-10,13,16-18,21,32H,7-8,11-12,14-15H2;1H/t18?,21-,25?,29?;/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] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide?

[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide has a molecular weight of 543.42 g/mol, XLogP of -0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 11548406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).