[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C26H28N2O5 — CID 22782225

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCCC(C)C4)C3=O)cc2)cc1
InChIInChI=1S/C26H28N2O5/c1-17-5-7-19(8-6-17)23(29)16-33-26(32)20-9-11-21(12-10-20)28-24(30)14-22(25(28)31)27-13-3-4-18(2)15-27/h5-12,18,22H,3-4,13-16H2,1-2H3
InChIKeyCJNBZFSHWISGSV-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.40
Rot. Bonds6

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

[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 22782225) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID22782225
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCCC(C)C4)C3=O)cc2)cc1
InChIInChI=1S/C26H28N2O5/c1-17-5-7-19(8-6-17)23(29)16-33-26(32)20-9-11-21(12-10-20)28-24(30)14-22(25(28)31)27-13-3-4-18(2)15-27/h5-12,18,22H,3-4,13-16H2,1-2H3
InChIKeyCJNBZFSHWISGSV-UHFFFAOYSA-N
XLogP3.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

3-(3-methylpiperidin-1-yl)-1-[4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]pyrrolidine-2,5-dione
CID 4144237
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(azepan-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100373
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098216
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318
ethyl (3S)-1-[(3R)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 27520271
ethyl (3R)-1-[(3S)-1-(4-acetylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833282
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
(3R)-1-(3,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]pyrrolidine-2,5-dione
CID 29158100

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 22782225) is [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(N4CCCC(C)C4)C3=O)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CJNBZFSHWISGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-17-5-7-19(8-6-17)23(29)16-33-26(32)20-9-11-21(12-10-20)28-24(30)14-22(25(28)31)27-13-3-4-18(2)15-27/h5-12,18,22H,3-4,13-16H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 448.52 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 4-[3-(3-methylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22782225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).