ethyl (5R,6S,7S)-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

C29H34N2O6 — CID 23866713

About ethyl (5R,6S,7S)-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)-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 23866713) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-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)-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: 23866713
• Molecular Formula: C29H34N2O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.24
• IUPAC Name: ethyl (5R,6S,7S)-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@@H]3CCC12O3)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H34N2O6/c1-3-15-30(21-12-11-19-9-5-6-10-20(19)18-21)27(34)25-29-14-13-22(37-29)23(28(35)36-4-2)24(29)26(33)31(25)16-7-8-17-32/h3,5-6,9-12,18,22-25,32H,1,4,7-8,13-17H2,2H3/t22-,23+,24-,25?,29?/m0/s1
• InChIKey: NPBHGZQJWHNNDW-CRLPVRABSA-N
• XLogP: 3.07
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.07
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)-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)-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 23866713) is ethyl (5R,6S,7S)-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)-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)-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@@H]3CCC12O3)c1ccc2ccccc2c1.

What is the InChIKey of ethyl (5R,6S,7S)-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 NPBHGZQJWHNNDW-CRLPVRABSA-N. The full InChI is InChI=1S/C29H34N2O6/c1-3-15-30(21-12-11-19-9-5-6-10-20(19)18-21)27(34)25-29-14-13-22(37-29)23(28(35)36-4-2)24(29)26(33)31(25)16-7-8-17-32/h3,5-6,9-12,18,22-25,32H,1,4,7-8,13-17H2,2H3/t22-,23+,24-,25?,29?/m0/s1.

What are the key properties of ethyl (5R,6S,7S)-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)-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 506.60 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-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 23866713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).