(3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

C23H26N3O3+ — CID 7410272

IUPAC(3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(C(=O)c4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C23H25N3O3/c1-16-8-9-19(17(2)14-16)26-21(27)15-20(23(26)29)24-10-12-25(13-11-24)22(28)18-6-4-3-5-7-18/h3-9,14,20H,10-13,15H2,1-2H3/p+1/t20-/m1/s1
InChIKeyCPNDYWSZYNXDPI-HXUWFJFHSA-O
MW392.48 g/mol
LogP0.98
Rot. Bonds3

About (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione

(3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 7410272) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID7410272
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name(3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(C(=O)c4ccccc4)CC3)C2=O)c(C)c1
InChIInChI=1S/C23H25N3O3/c1-16-8-9-19(17(2)14-16)26-21(27)15-20(23(26)29)24-10-12-25(13-11-24)22(28)18-6-4-3-5-7-18/h3-9,14,20H,10-13,15H2,1-2H3/p+1/t20-/m1/s1
InChIKeyCPNDYWSZYNXDPI-HXUWFJFHSA-O
XLogP0.98
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499712
(3S)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 8000632
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741
1-[(3S)-1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6953255
(3S)-1-(2-methylphenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 2689041
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
1-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2942972
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490
(3R)-1-(5-chloro-2-methylphenyl)-3-[4-[(3R)-1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499051
tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456146
(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione (CID 7410272) is (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(C(=O)c4ccccc4)CC3)C2=O)c(C)c1.
What is the InChIKey of (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is CPNDYWSZYNXDPI-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H25N3O3/c1-16-8-9-19(17(2)14-16)26-21(27)15-20(23(26)29)24-10-12-25(13-11-24)22(28)18-6-4-3-5-7-18/h3-9,14,20H,10-13,15H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione?
(3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 392.48 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzoylpiperazin-1-ium-1-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7410272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).