[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C26H27N3O7 — CID 23099373

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C26H27N3O7/c1-35-22-5-3-2-4-19(22)21(30)15-36-26(34)17-6-8-18(9-7-17)29-23(31)14-20(25(29)33)28-12-10-16(11-13-28)24(27)32/h2-9,16,20H,10-15H2,1H3,(H2,27,32)
InChIKeySLPNNKLHGJQOHD-UHFFFAOYSA-N
MW493.52 g/mol
LogP1.56
Rot. Bonds8

About [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23099373) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23099373
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1
InChIInChI=1S/C26H27N3O7/c1-35-22-5-3-2-4-19(22)21(30)15-36-26(34)17-6-8-18(9-7-17)29-23(31)14-20(25(29)33)28-12-10-16(11-13-28)24(27)32/h2-9,16,20H,10-15H2,1H3,(H2,27,32)
InChIKeySLPNNKLHGJQOHD-UHFFFAOYSA-N
XLogP1.56
TPSA136.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099850
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170739
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169583
1-[(3R)-1-(3-fluoro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 699072
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098216
1-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 795385
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171988
1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxamide
CID 683089
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100606
[2-(2,4-dichlorophenyl)-2-oxoethyl] 1-[(3R)-1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 125117436
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23099373) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(N3CCC(C(N)=O)CC3)C2=O)cc1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is SLPNNKLHGJQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-35-22-5-3-2-4-19(22)21(30)15-36-26(34)17-6-8-18(9-7-17)29-23(31)14-20(25(29)33)28-12-10-16(11-13-28)24(27)32/h2-9,16,20H,10-15H2,1H3,(H2,27,32).
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 493.52 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23099373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).