(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C25H31N3O3+2 — CID 7381025

IUPAC(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](/C=C/c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-2-18-31-22-10-8-21(9-11-22)28-24(29)19-23(25(28)30)27-16-14-26(15-17-27)13-12-20-6-4-3-5-7-20/h3-13,23H,2,14-19H2,1H3/p+2/b13-12+/t23-/m0/s1
InChIKeyWRJYASKCAQIGLQ-OTOIZHKDSA-P
MW421.54 g/mol
LogP0.56
Rot. Bonds7

About (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 7381025) has the molecular formula C25H31N3O3+2 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID7381025
Molecular FormulaC25H31N3O3+2
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](/C=C/c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-2-18-31-22-10-8-21(9-11-22)28-24(29)19-23(25(28)30)27-16-14-26(15-17-27)13-12-20-6-4-3-5-7-20/h3-13,23H,2,14-19H2,1H3/p+2/b13-12+/t23-/m0/s1
InChIKeyWRJYASKCAQIGLQ-OTOIZHKDSA-P
XLogP0.56
TPSA55.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 50.56
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

(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
(3S)-1-methyl-3-[4-(2-phenylethenyl)piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6995361
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
N-[[1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidin-1-ium-4-yl]methyl]acetamide
CID 7353559
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7335658
(3S)-1-(4-butoxyphenyl)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7118683
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 7381025) is (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](/C=C/c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WRJYASKCAQIGLQ-OTOIZHKDSA-P. The full InChI is InChI=1S/C25H29N3O3/c1-2-18-31-22-10-8-21(9-11-22)28-24(29)19-23(25(28)30)27-16-14-26(15-17-27)13-12-20-6-4-3-5-7-20/h3-13,23H,2,14-19H2,1H3/p+2/b13-12+/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 421.54 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(E)-2-phenylethenyl]piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7381025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).