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

C21H24N2O7 — CID 5307479

IUPACethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-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)Nc2ccc(OC)cc2OC)C3C1=O
InChIInChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-14(30-21)17(18(21)20(23)26)19(25)22-13-6-5-12(27-2)9-15(13)28-3/h5-9,14,17-18H,4,10-11H2,1-3H3,(H,22,25)
InChIKeyIOKOOHJOGSEYAD-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.99
Rot. Bonds7

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

ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 5307479) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID5307479
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-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)Nc2ccc(OC)cc2OC)C3C1=O
InChIInChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-14(30-21)17(18(21)20(23)26)19(25)22-13-6-5-12(27-2)9-15(13)28-3/h5-9,14,17-18H,4,10-11H2,1-3H3,(H,22,25)
InChIKeyIOKOOHJOGSEYAD-UHFFFAOYSA-N
XLogP0.99
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 5307479) is ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-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-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-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)Nc2ccc(OC)cc2OC)C3C1=O.
What is the InChIKey of ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is IOKOOHJOGSEYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-14(30-21)17(18(21)20(23)26)19(25)22-13-6-5-12(27-2)9-15(13)28-3/h5-9,14,17-18H,4,10-11H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate has a molecular weight of 416.43 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(2,4-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 5307479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).