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

C21H33N3O6S — CID 23866734

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

ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23866734) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-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,7S)-3-(2-hydroxyethyl)-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23866734
• Molecular Formula: C21H33N3O6S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.21
• IUPAC Name: ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-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(CCO)C(C(=O)NCCN3CCOCC3)C23CC[C@]1(C)S3
• InChI: InChI=1S/C21H33N3O6S/c1-3-30-19(28)15-14-18(27)24(8-11-25)16(21(14)5-4-20(15,2)31-21)17(26)22-6-7-23-9-12-29-13-10-23/h14-16,25H,3-13H2,1-2H3,(H,22,26)/t14-,15+,16?,20-,21?/m0/s1
• InChIKey: ZDHHHSOQKSLJLC-ABLBRZHQSA-N
• XLogP: -0.53
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-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,7S)-3-(2-hydroxyethyl)-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23866734) is ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-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,7S)-3-(2-hydroxyethyl)-7-methyl-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,7S)-3-(2-hydroxyethyl)-7-methyl-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(CCO)C(C(=O)NCCN3CCOCC3)C23CC[C@]1(C)S3.

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

The InChIKey is ZDHHHSOQKSLJLC-ABLBRZHQSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-3-30-19(28)15-14-18(27)24(8-11-25)16(21(14)5-4-20(15,2)31-21)17(26)22-6-7-23-9-12-29-13-10-23/h14-16,25H,3-13H2,1-2H3,(H,22,26)/t14-,15+,16?,20-,21?/m0/s1.

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

ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 455.58 g/mol, XLogP of -0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-7-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23866734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).