ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H38BrN3O6S — CID 23781076

About ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781076) has the molecular formula C24H38BrN3O6S and a molecular weight of 576.55 g/mol. Its IUPAC name is ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781076
• Molecular Formula: C24H38BrN3O6S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 575.17
• IUPAC Name: ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NCCN3CCOCC3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C24H38BrN3O6S/c1-2-34-23(32)17-18-22(31)28(8-5-3-4-6-12-29)20(24(18)15-16(25)19(17)35-24)21(30)26-7-9-27-10-13-33-14-11-27/h16-20,29H,2-15H2,1H3,(H,26,30)/t16?,17-,18-,19-,20?,24?/m0/s1
• InChIKey: RZLHVWBUVITXAZ-AHVPKAEVSA-N
• XLogP: 1.02
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781076) is ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)NCCN3CCOCC3)C23CC(Br)[C@@H]1S3.

What is the InChIKey of ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is RZLHVWBUVITXAZ-AHVPKAEVSA-N. The full InChI is InChI=1S/C24H38BrN3O6S/c1-2-34-23(32)17-18-22(31)28(8-5-3-4-6-12-29)20(24(18)15-16(25)19(17)35-24)21(30)26-7-9-27-10-13-33-14-11-27/h16-20,29H,2-15H2,1H3,(H,26,30)/t16?,17-,18-,19-,20?,24?/m0/s1.

What are the key properties of ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 576.55 g/mol, XLogP of 1.02, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).