ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H36N2O6 — CID 23843190

About ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23843190) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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 (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23843190
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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)[C@H]1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3)c1ccc2ccccc2c1
• InChI: InChI=1S/C30H36N2O6/c1-3-16-31(22-13-12-20-10-6-7-11-21(20)19-22)28(35)26-30-15-14-23(38-30)24(29(36)37-4-2)25(30)27(34)32(26)17-8-5-9-18-33/h3,6-7,10-13,19,23-26,33H,1,4-5,8-9,14-18H2,2H3/t23-,24+,25+,26-,30+/m1/s1
• InChIKey: LFYVNIXDBMMGML-LKVPNWEUSA-N
• XLogP: 3.46
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.46
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 (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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 (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23843190) is ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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 (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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 (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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)[C@H]1N(CCCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CC[C@]21O3)c1ccc2ccccc2c1.

What is the InChIKey of ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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 LFYVNIXDBMMGML-LKVPNWEUSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-3-16-31(22-13-12-20-10-6-7-11-21(20)19-22)28(35)26-30-15-14-23(38-30)24(29(36)37-4-2)25(30)27(34)32(26)17-8-5-9-18-33/h3,6-7,10-13,19,23-26,33H,1,4-5,8-9,14-18H2,2H3/t23-,24+,25+,26-,30+/m1/s1.

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

ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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 520.63 g/mol, XLogP of 3.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-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 23843190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).