ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C21H33N3O6S — CID 25078599

About ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-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)-9-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25078599) 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)-9-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)-9-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25078599
• Molecular Formula: C21H33N3O6S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.21
• IUPAC Name: ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-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]2CC(C)C3(S2)C(C(=O)NCCN2CCOCC2)N(CCO)C(=O)[C@H]13
• InChI: InChI=1S/C21H33N3O6S/c1-3-30-20(28)15-14-12-13(2)21(31-14)16(15)19(27)24(6-9-25)17(21)18(26)22-4-5-23-7-10-29-11-8-23/h13-17,25H,3-12H2,1-2H3,(H,22,26)/t13?,14-,15+,16-,17?,21?/m0/s1
• InChIKey: YKWICOVQYLROAR-ISZQOAMHSA-N
• XLogP: -0.67
• 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	-0.67
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)-9-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)-9-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25078599) is ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-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)-9-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)-9-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]2CC(C)C3(S2)C(C(=O)NCCN2CCOCC2)N(CCO)C(=O)[C@H]13.

What is the InChIKey of ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YKWICOVQYLROAR-ISZQOAMHSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-3-30-20(28)15-14-12-13(2)21(31-14)16(15)19(27)24(6-9-25)17(21)18(26)22-4-5-23-7-10-29-11-8-23/h13-17,25H,3-12H2,1-2H3,(H,22,26)/t13?,14-,15+,16-,17?,21?/m0/s1.

What are the key properties of ethyl (5S,6R,7S)-3-(2-hydroxyethyl)-9-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)-9-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 -0.67, 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)-9-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 25078599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).