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

C20H28N2O5 — CID 5309615

IUPACethyl 2-[6-(cycloheptylcarbamoyl)-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)NC2CCCCCC2)C3C1=O
InChIInChI=1S/C20H28N2O5/c1-2-26-15(23)11-22-12-20-10-9-14(27-20)16(17(20)19(22)25)18(24)21-13-7-5-3-4-6-8-13/h9-10,13-14,16-17H,2-8,11-12H2,1H3,(H,21,24)
InChIKeySQJSWAJBXNKLHP-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.17
Rot. Bonds5

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

ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 5309615) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID5309615
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nameethyl 2-[6-(cycloheptylcarbamoyl)-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)NC2CCCCCC2)C3C1=O
InChIInChI=1S/C20H28N2O5/c1-2-26-15(23)11-22-12-20-10-9-14(27-20)16(17(20)19(22)25)18(24)21-13-7-5-3-4-6-8-13/h9-10,13-14,16-17H,2-8,11-12H2,1H3,(H,21,24)
InChIKeySQJSWAJBXNKLHP-UHFFFAOYSA-N
XLogP1.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

CID 3154614
CID 3154614
CID 5307624
CID 5307624
CID 5389722
CID 5389722
CID 5389826
CID 5389826
CID 651859
CID 651859
CID 645004
CID 645004
CID 3154649
CID 3154649
CID 3237886
CID 3237886
CID 647144
CID 647144
CID 654906
CID 654906
CID 5389790
CID 5389790
CID 5389820
CID 5389820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 5309615) is ethyl 2-[6-(cycloheptylcarbamoyl)-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-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-(cycloheptylcarbamoyl)-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)NC2CCCCCC2)C3C1=O.
What is the InChIKey of ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is SQJSWAJBXNKLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-2-26-15(23)11-22-12-20-10-9-14(27-20)16(17(20)19(22)25)18(24)21-13-7-5-3-4-6-8-13/h9-10,13-14,16-17H,2-8,11-12H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 376.45 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cycloheptylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 5309615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).