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

C21H24N2O7 — CID 5307882

IUPACethyl 2-[6-[(2,5-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)Nc2cc(OC)ccc2OC)C3C1=O
InChIInChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-15(30-21)17(18(21)20(23)26)19(25)22-13-9-12(27-2)5-6-14(13)28-3/h5-9,15,17-18H,4,10-11H2,1-3H3,(H,22,25)
InChIKeyHZEZQJYKYFYFTE-UHFFFAOYSA-N
MW416.43 g/mol
LogP0.99
Rot. Bonds7

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

ethyl 2-[6-[(2,5-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (PubChem CID 5307882) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 2-[6-[(2,5-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-[(2,5-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
PubChem CID5307882
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Nameethyl 2-[6-[(2,5-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)Nc2cc(OC)ccc2OC)C3C1=O
InChIInChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-15(30-21)17(18(21)20(23)26)19(25)22-13-9-12(27-2)5-6-14(13)28-3/h5-9,15,17-18H,4,10-11H2,1-3H3,(H,22,25)
InChIKeyHZEZQJYKYFYFTE-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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Related Compounds

Ethyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5308172
3-(3-Methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid
CID 652758
7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid 2-[(2,5-diethoxy-phenyl)-amide] 3-[(furan-2-ylmethyl)-amide]
CID 654347
2-cyclopropyl-N~7~-(3-methoxyphenyl)-N~3~-(2-methylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
CID 3242614
2-butyl-N~7~-(3-methoxyphenyl)-N~3~-(2-methylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
CID 3243817
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 3336069
2-N-cyclohexyl-6-N-(3-methoxyphenyl)-4-oxo-3-(3-piperidin-1-ylpropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 24793652
Ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
CID 5307458
Ethyl 2-[6-(1,3-benzodioxol-5-ylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5309056
N-(2,5-dimethoxyphenyl)-4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)butanamide
CID 3243274
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 4831921
(3aS,6R,7aR)-2-(3-methoxyphenyl)-3-(2-methylprop-2-en-1-yl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 5390016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(2,5-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-[(2,5-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate (CID 5307882) is ethyl 2-[6-[(2,5-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-[(2,5-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-[(2,5-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)Nc2cc(OC)ccc2OC)C3C1=O.
What is the InChIKey of ethyl 2-[6-[(2,5-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
The InChIKey is HZEZQJYKYFYFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-4-29-16(24)10-23-11-21-8-7-15(30-21)17(18(21)20(23)26)19(25)22-13-9-12(27-2)5-6-14(13)28-3/h5-9,15,17-18H,4,10-11H2,1-3H3,(H,22,25).
What are the key properties of ethyl 2-[6-[(2,5-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate?
ethyl 2-[6-[(2,5-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-[(2,5-dimethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate is sourced from PubChem (CID 5307882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).