[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C26H23Br2NO5 — CID 98277287

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98277287) has the molecular formula C26H23Br2NO5 and a molecular weight of 589.28 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• PubChem CID: 98277287
• Molecular Formula: C26H23Br2NO5
• Molecular Weight: 589.28 g/mol
• Exact Mass: 586.99
• IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
• SMILES: Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@H]4C3=O)c2)c1
• InChI: InChI=1S/C26H23Br2NO5/c1-12-6-7-13(2)16(8-12)19(30)11-34-26(33)14-4-3-5-15(9-14)29-24(31)20-17-10-18(21(20)25(29)32)23(28)22(17)27/h3-9,17-18,20-23H,10-11H2,1-2H3/t17-,18-,20-,21-,22-,23+/m1/s1
• InChIKey: NGEQYPKGUDSINL-ZOGCLFRTSA-N
• XLogP: 4.63
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.28
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 98277287) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C[C@@H]([C@@H](Br)[C@H]5Br)[C@H]4C3=O)c2)c1.

What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

The InChIKey is NGEQYPKGUDSINL-ZOGCLFRTSA-N. The full InChI is InChI=1S/C26H23Br2NO5/c1-12-6-7-13(2)16(8-12)19(30)11-34-26(33)14-4-3-5-15(9-14)29-24(31)20-17-10-18(21(20)25(29)32)23(28)22(17)27/h3-9,17-18,20-23H,10-11H2,1-2H3/t17-,18-,20-,21-,22-,23+/m1/s1.

What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 589.28 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98277287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).