ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

C19H26N2O5 — CID 3237886

IUPACethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O
InChIInChI=1S/C19H26N2O5/c1-2-25-14(22)10-21-11-19-9-8-13(26-19)15(16(19)18(21)24)17(23)20-12-6-4-3-5-7-12/h8-9,12-13,15-16H,2-7,10-11H2,1H3,(H,20,23)
InChIKeyQSEMSDJEVDJLHY-UHFFFAOYSA-N
MW362.43 g/mol
LogP0.78
Rot. Bonds5

About ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate

ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 3237886) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID3237886
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nameethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O
InChIInChI=1S/C19H26N2O5/c1-2-25-14(22)10-21-11-19-9-8-13(26-19)15(16(19)18(21)24)17(23)20-12-6-4-3-5-7-12/h8-9,12-13,15-16H,2-7,10-11H2,1H3,(H,20,23)
InChIKeyQSEMSDJEVDJLHY-UHFFFAOYSA-N
XLogP0.78
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 3237886) is ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O.
What is the InChIKey of ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is QSEMSDJEVDJLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-2-25-14(22)10-21-11-19-9-8-13(26-19)15(16(19)18(21)24)17(23)20-12-6-4-3-5-7-12/h8-9,12-13,15-16H,2-7,10-11H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 362.43 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cyclohexylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 3237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).