ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H38N2O6 — CID 23894548

About ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23894548) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23894548
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H38N2O6/c1-4-17-32(23-14-13-21-11-7-8-12-22(21)20-23)28(36)26-31-16-15-30(5-2,39-31)25(29(37)38-6-3)24(31)27(35)33(26)18-9-10-19-34/h4,7-8,11-14,20,24-26,34H,1,5-6,9-10,15-19H2,2-3H3/t24-,25+,26?,30-,31?/m0/s1
• InChIKey: UGGJIQAKJQHEGQ-UAZWMFBXSA-N
• XLogP: 3.85
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23894548) is ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3)c1ccc2ccccc2c1.

What is the InChIKey of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is UGGJIQAKJQHEGQ-UAZWMFBXSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-4-17-32(23-14-13-21-11-7-8-12-22(21)20-23)28(36)26-31-16-15-30(5-2,39-31)25(29(37)38-6-3)24(31)27(35)33(26)18-9-10-19-34/h4,7-8,11-14,20,24-26,34H,1,5-6,9-10,15-19H2,2-3H3/t24-,25+,26?,30-,31?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 534.65 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23894548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).