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

C20H23ClN4O2+2 — CID 6968719

IUPAC(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-14-5-6-15(12-16(14)21)25-19(26)13-17(20(25)27)23-8-10-24(11-9-23)18-4-2-3-7-22-18/h2-7,12,17H,8-11,13H2,1H3/p+2/t17-/m1/s1
InChIKeyNPKQUJKSGZRXJZ-QGZVFWFLSA-P
MW386.88 g/mol
LogP0.50
Rot. Bonds3

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

(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 6968719) has the molecular formula C20H23ClN4O2+2 and a molecular weight of 386.88 g/mol. Its IUPAC name is (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID6968719
Molecular FormulaC20H23ClN4O2+2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1Cl
InChIInChI=1S/C20H21ClN4O2/c1-14-5-6-15(12-16(14)21)25-19(26)13-17(20(25)27)23-8-10-24(11-9-23)18-4-2-3-7-22-18/h2-7,12,17H,8-11,13H2,1H3/p+2/t17-/m1/s1
InChIKeyNPKQUJKSGZRXJZ-QGZVFWFLSA-P
XLogP0.50
TPSA59.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 50.50
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-(4-acetylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7481953
methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate
CID 6959901
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683
(3R)-1-(3-chloro-4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7509355
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
(3S)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-ium-1-yl]-1-(3-chloro-4-methylphenyl)pyrrolidine-2,5-dione
CID 6988132
(3S)-1-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7920490
(3R)-1-(3,4-dichlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6922502
(3R)-1-(4-acetylphenyl)-3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7193479
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 6968719) is (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1Cl.
What is the InChIKey of (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is NPKQUJKSGZRXJZ-QGZVFWFLSA-P. The full InChI is InChI=1S/C20H21ClN4O2/c1-14-5-6-15(12-16(14)21)25-19(26)13-17(20(25)27)23-8-10-24(11-9-23)18-4-2-3-7-22-18/h2-7,12,17H,8-11,13H2,1H3/p+2/t17-/m1/s1.
What are the key properties of (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 386.88 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6968719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).