(3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

C21H25ClN4O2+2 — CID 7024069

IUPAC(3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O2/c22-16-4-6-18(7-5-16)26-20(27)15-19(21(26)28)25-13-11-24(12-14-25)10-8-17-3-1-2-9-23-17/h1-7,9,19H,8,10-15H2/p+2/t19-/m0/s1
InChIKeyUXQBNVPQIQWIAU-IBGZPJMESA-P
MW400.91 g/mol
LogP-0.61
Rot. Bonds5

About (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7024069) has the molecular formula C21H25ClN4O2+2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
PubChem CID7024069
Molecular FormulaC21H25ClN4O2+2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O2/c22-16-4-6-18(7-5-16)26-20(27)15-19(21(26)28)25-13-11-24(12-14-25)10-8-17-3-1-2-9-23-17/h1-7,9,19H,8,10-15H2/p+2/t19-/m0/s1
InChIKeyUXQBNVPQIQWIAU-IBGZPJMESA-P
XLogP-0.61
TPSA59.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3S)-1-(4-chlorophenyl)-3-[4-(2-phenylacetyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7358087
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965057
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7348439
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione (CID 7024069) is (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CC[NH+](CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is UXQBNVPQIQWIAU-IBGZPJMESA-P. The full InChI is InChI=1S/C21H23ClN4O2/c22-16-4-6-18(7-5-16)26-20(27)15-19(21(26)28)25-13-11-24(12-14-25)10-8-17-3-1-2-9-23-17/h1-7,9,19H,8,10-15H2/p+2/t19-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 400.91 g/mol, XLogP of -0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[4-(2-pyridin-2-ylethyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7024069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).