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

C24H31BrN4O5 — CID 87437625

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

[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide (PubChem CID 87437625) has the molecular formula C24H31BrN4O5 and a molecular weight of 535.44 g/mol. Its IUPAC name is [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide.

Molecular Properties

• Compound Name: [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide
• PubChem CID: 87437625
• Molecular Formula: C24H31BrN4O5
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.15
• IUPAC Name: [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)[C@](O)(c1ccoc1)C1CCCC1)C2)Nc1ccncn1.[Br-]
• InChI: InChI=1S/C24H30N4O5.BrH/c29-22(27-21-5-9-25-16-26-21)14-28-10-6-17(7-11-28)20(13-28)33-23(30)24(31,18-3-1-2-4-18)19-8-12-32-15-19;/h5,8-9,12,15-18,20,31H,1-4,6-7,10-11,13-14H2;1H/t17?,20?,24-,28?;/m1./s1
• InChIKey: FUGGBRBLEUYEIP-KEBFABTBSA-N
• XLogP: -0.76
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	-0.76
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 [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide?

The IUPAC name of [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide (CID 87437625) is [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide.

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

The canonical SMILES for [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide is O=C(C[N+]12CCC(CC1)C(OC(=O)[C@](O)(c1ccoc1)C1CCCC1)C2)Nc1ccncn1.[Br-].

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

The InChIKey is FUGGBRBLEUYEIP-KEBFABTBSA-N. The full InChI is InChI=1S/C24H30N4O5.BrH/c29-22(27-21-5-9-25-16-26-21)14-28-10-6-17(7-11-28)20(13-28)33-23(30)24(31,18-3-1-2-4-18)19-8-12-32-15-19;/h5,8-9,12,15-18,20,31H,1-4,6-7,10-11,13-14H2;1H/t17?,20?,24-,28?;/m1./s1.

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

[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide has a molecular weight of 535.44 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide is sourced from PubChem (CID 87437625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).