[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C22H28N2O8 — CID 55398022

IUPAC[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H28N2O8/c1-29-16-9-18(31-3)17(30-2)8-13(16)10-23-19(25)12-32-20(26)11-24-21(27)14-6-4-5-7-15(14)22(24)28/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,23,25)
InChIKeyFKJNAXVEMJUKJY-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.05
Rot. Bonds9

About [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 55398022) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID55398022
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C22H28N2O8/c1-29-16-9-18(31-3)17(30-2)8-13(16)10-23-19(25)12-32-20(26)11-24-21(27)14-6-4-5-7-15(14)22(24)28/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,23,25)
InChIKeyFKJNAXVEMJUKJY-UHFFFAOYSA-N
XLogP1.05
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 55398022) is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is FKJNAXVEMJUKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c1-29-16-9-18(31-3)17(30-2)8-13(16)10-23-19(25)12-32-20(26)11-24-21(27)14-6-4-5-7-15(14)22(24)28/h8-9,14-15H,4-7,10-12H2,1-3H3,(H,23,25).
What are the key properties of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 448.47 g/mol, XLogP of 1.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 55398022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).