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

C21H24N2O6 — CID 6621920

IUPACethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-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)NCc2ccc(OC)cc2)C3C1=O
InChIInChI=1S/C21H24N2O6/c1-3-28-16(24)11-23-12-21-9-8-15(29-21)17(18(21)20(23)26)19(25)22-10-13-4-6-14(27-2)7-5-13/h4-9,15,17-18H,3,10-12H2,1-2H3,(H,22,25)
InChIKeyNQAHQUNJWWTRNM-UHFFFAOYSA-N
MW400.43 g/mol
LogP0.66
Rot. Bonds7

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

ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 6621920) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID6621920
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nameethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-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)NCc2ccc(OC)cc2)C3C1=O
InChIInChI=1S/C21H24N2O6/c1-3-28-16(24)11-23-12-21-9-8-15(29-21)17(18(21)20(23)26)19(25)22-10-13-4-6-14(27-2)7-5-13/h4-9,15,17-18H,3,10-12H2,1-2H3,(H,22,25)
InChIKeyNQAHQUNJWWTRNM-UHFFFAOYSA-N
XLogP0.66
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 6621920) is ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-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-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-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)NCc2ccc(OC)cc2)C3C1=O.
What is the InChIKey of ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is NQAHQUNJWWTRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-3-28-16(24)11-23-12-21-9-8-15(29-21)17(18(21)20(23)26)19(25)22-10-13-4-6-14(27-2)7-5-13/h4-9,15,17-18H,3,10-12H2,1-2H3,(H,22,25).
What are the key properties of ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 400.43 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 6621920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).