(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C23H30N4O3+2 — CID 7118683

IUPAC(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1
InChIInChI=1S/C23H28N4O3/c1-2-3-16-30-19-9-7-18(8-10-19)27-22(28)17-20(23(27)29)25-12-14-26(15-13-25)21-6-4-5-11-24-21/h4-11,20H,2-3,12-17H2,1H3/p+2/t20-/m0/s1
InChIKeyOHYQEXRZIBLYKP-FQEVSTJZSA-P
MW410.52 g/mol
LogP0.72
Rot. Bonds7

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

(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 7118683) has the molecular formula C23H30N4O3+2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID7118683
Molecular FormulaC23H30N4O3+2
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1
InChIInChI=1S/C23H28N4O3/c1-2-3-16-30-19-9-7-18(8-10-19)27-22(28)17-20(23(27)29)25-12-14-26(15-13-25)21-6-4-5-11-24-21/h4-11,20H,2-3,12-17H2,1H3/p+2/t20-/m0/s1
InChIKeyOHYQEXRZIBLYKP-FQEVSTJZSA-P
XLogP0.72
TPSA68.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3R)-1-(3-chloro-4-methylphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6968719
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7335658
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7381025

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 7118683) is (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is CCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc[nH+]4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is OHYQEXRZIBLYKP-FQEVSTJZSA-P. The full InChI is InChI=1S/C23H28N4O3/c1-2-3-16-30-19-9-7-18(8-10-19)27-22(28)17-20(23(27)29)25-12-14-26(15-13-25)21-6-4-5-11-24-21/h4-11,20H,2-3,12-17H2,1H3/p+2/t20-/m0/s1.
What are the key properties of (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 410.52 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7118683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).