3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

C26H29N3O5 — CID 45193809

IUPAC3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccccc1C1(CC(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2)CC(=O)N(C)C1=O
InChIInChI=1S/C26H29N3O5/c1-17-11-18(2)13-19(12-17)29-10-9-28(16-24(29)32)23(31)15-26(14-22(30)27(3)25(26)33)20-7-5-6-8-21(20)34-4/h5-8,11-13H,9-10,14-16H2,1-4H3
InChIKeyRPUDRGHYFREUIM-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.20
Rot. Bonds5

About 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione (PubChem CID 45193809) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
PubChem CID45193809
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccccc1C1(CC(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2)CC(=O)N(C)C1=O
InChIInChI=1S/C26H29N3O5/c1-17-11-18(2)13-19(12-17)29-10-9-28(16-24(29)32)23(31)15-26(14-22(30)27(3)25(26)33)20-7-5-6-8-21(20)34-4/h5-8,11-13H,9-10,14-16H2,1-4H3
InChIKeyRPUDRGHYFREUIM-UHFFFAOYSA-N
XLogP2.20
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 26363699
3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45188300
(3S)-3-(2-methoxyphenyl)-3-[2-[(3R)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 42377384
3-(2-methoxyphenyl)-1-methyl-3-[2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45234214
(3S)-3-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462765
(3R)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462732
3-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45187469
3-[2-[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 45206108
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756092
3-(2-methoxyphenyl)-1-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 45209718
(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 26333176
N-(2,5-dimethoxyphenyl)-4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carboxamide
CID 118794821

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione (CID 45193809) is 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione is COc1ccccc1C1(CC(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2)CC(=O)N(C)C1=O.
What is the InChIKey of 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is RPUDRGHYFREUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17-11-18(2)13-19(12-17)29-10-9-28(16-24(29)32)23(31)15-26(14-22(30)27(3)25(26)33)20-7-5-6-8-21(20)34-4/h5-8,11-13H,9-10,14-16H2,1-4H3.
What are the key properties of 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 463.53 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 45193809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).