[2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate

C21H23NO6 — CID 2883104

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C21H23NO6/c1-27-15-6-4-12(5-7-15)16(23)11-28-17(24)8-9-22-20(25)18-13-2-3-14(10-13)19(18)21(22)26/h4-7,13-14,18-19H,2-3,8-11H2,1H3
InChIKeyCIYMQMGETDSFSM-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.84
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (PubChem CID 2883104) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
PubChem CID2883104
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C21H23NO6/c1-27-15-6-4-12(5-7-15)16(23)11-28-17(24)8-9-22-20(25)18-13-2-3-14(10-13)19(18)21(22)26/h4-7,13-14,18-19H,2-3,8-11H2,1H3
InChIKeyCIYMQMGETDSFSM-UHFFFAOYSA-N
XLogP1.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (CID 2883104) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is COc1ccc(C(=O)COC(=O)CCN2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The InChIKey is CIYMQMGETDSFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-27-15-6-4-12(5-7-15)16(23)11-28-17(24)8-9-22-20(25)18-13-2-3-14(10-13)19(18)21(22)26/h4-7,13-14,18-19H,2-3,8-11H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate has a molecular weight of 385.42 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is sourced from PubChem (CID 2883104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).