(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C21H24N4O3+2 — CID 7481953

IUPAC(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-15(26)16-5-7-17(8-6-16)25-20(27)14-18(21(25)28)23-10-12-24(13-11-23)19-4-2-3-9-22-19/h2-9,18H,10-14H2,1H3/p+2/t18-/m1/s1
InChIKeyVVGPLPYNNXMQHZ-GOSISDBHSA-P
MW380.45 g/mol
LogP-0.26
Rot. Bonds4

About (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7481953) has the molecular formula C21H24N4O3+2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7481953
Molecular FormulaC21H24N4O3+2
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1
InChIInChI=1S/C21H22N4O3/c1-15(26)16-5-7-17(8-6-16)25-20(27)14-18(21(25)28)23-10-12-24(13-11-23)19-4-2-3-9-22-19/h2-9,18H,10-14H2,1H3/p+2/t18-/m1/s1
InChIKeyVVGPLPYNNXMQHZ-GOSISDBHSA-P
XLogP-0.26
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959901
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6968719
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683
(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2484111
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
4-[(3S)-2,5-dioxo-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959795
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
ethyl 4-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4065365
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7481953) is (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is CC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1.
What is the InChIKey of (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is VVGPLPYNNXMQHZ-GOSISDBHSA-P. The full InChI is InChI=1S/C21H22N4O3/c1-15(26)16-5-7-17(8-6-16)25-20(27)14-18(21(25)28)23-10-12-24(13-11-23)19-4-2-3-9-22-19/h2-9,18H,10-14H2,1H3/p+2/t18-/m1/s1.
What are the key properties of (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 380.45 g/mol, XLogP of -0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7481953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).