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

C21H23NO6 — CID 2924937

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C21H23NO6/c1-11(21(26)28-10-16(23)12-5-7-15(27-2)8-6-12)22-19(24)17-13-3-4-14(9-13)18(17)20(22)25/h5-8,11,13-14,17-18H,3-4,9-10H2,1-2H3
InChIKeyACMZMELXZACUAL-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.84
Rot. Bonds6

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

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (PubChem CID 2924937) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
PubChem CID2924937
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIInChI=1S/C21H23NO6/c1-11(21(26)28-10-16(23)12-5-7-15(27-2)8-6-12)22-19(24)17-13-3-4-14(9-13)18(17)20(22)25/h5-8,11,13-14,17-18H,3-4,9-10H2,1-2H3
InChIKeyACMZMELXZACUAL-UHFFFAOYSA-N
XLogP1.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate (CID 2924937) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(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] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is COc1ccc(C(=O)COC(=O)C(C)N2C(=O)C3C4CCC(C4)C3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
The InChIKey is ACMZMELXZACUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-11(21(26)28-10-16(23)12-5-7-15(27-2)8-6-12)22-19(24)17-13-3-4-14(9-13)18(17)20(22)25/h5-8,11,13-14,17-18H,3-4,9-10H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(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, 6 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] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate is sourced from PubChem (CID 2924937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).