ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C23H37N3O7 — CID 25084411

About ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25084411) has the molecular formula C23H37N3O7 and a molecular weight of 467.56 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25084411
• Molecular Formula: C23H37N3O7
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.26
• IUPAC Name: ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NCCN2CCOCC2)N(CCCCCO)C(=O)[C@@H]13
• InChI: InChI=1S/C23H37N3O7/c1-2-32-22(30)17-16-6-7-23(33-16)18(17)21(29)26(9-4-3-5-13-27)19(23)20(28)24-8-10-25-11-14-31-15-12-25/h16-19,27H,2-15H2,1H3,(H,24,28)/t16-,17+,18+,19-,23+/m0/s1
• InChIKey: GHXPQRXDTJOLIG-FWXJUILDSA-N
• XLogP: -0.46
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25084411) is ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)NCCN2CCOCC2)N(CCCCCO)C(=O)[C@@H]13.

What is the InChIKey of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is GHXPQRXDTJOLIG-FWXJUILDSA-N. The full InChI is InChI=1S/C23H37N3O7/c1-2-32-22(30)17-16-6-7-23(33-16)18(17)21(29)26(9-4-3-5-13-27)19(23)20(28)24-8-10-25-11-14-31-15-12-25/h16-19,27H,2-15H2,1H3,(H,24,28)/t16-,17+,18+,19-,23+/m0/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 467.56 g/mol, XLogP of -0.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25084411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).