(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione

C24H29N3O4+2 — CID 6779495

IUPAC(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-2-17-3-6-19(7-4-17)27-23(28)14-20(24(27)29)26-11-9-25(10-12-26)15-18-5-8-21-22(13-18)31-16-30-21/h3-8,13,20H,2,9-12,14-16H2,1H3/p+2/t20-/m0/s1
InChIKeyGRLNGZDFWKCKJU-FQEVSTJZSA-P
MW423.51 g/mol
LogP-0.41
Rot. Bonds5

About (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione (PubChem CID 6779495) has the molecular formula C24H29N3O4+2 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
PubChem CID6779495
Molecular FormulaC24H29N3O4+2
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1
InChIInChI=1S/C24H27N3O4/c1-2-17-3-6-19(7-4-17)27-23(28)14-20(24(27)29)26-11-9-25(10-12-26)15-18-5-8-21-22(13-18)31-16-30-21/h3-8,13,20H,2,9-12,14-16H2,1H3/p+2/t20-/m0/s1
InChIKeyGRLNGZDFWKCKJU-FQEVSTJZSA-P
XLogP-0.41
TPSA64.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 7107910
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6959849
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 6971882
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
(3R)-3-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
CID 7126872
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 6965557
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6975790
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(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-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione (CID 6779495) is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione is CCc1ccc(N2C(=O)C[C@H]([NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is GRLNGZDFWKCKJU-FQEVSTJZSA-P. The full InChI is InChI=1S/C24H27N3O4/c1-2-17-3-6-19(7-4-17)27-23(28)14-20(24(27)29)26-11-9-25(10-12-26)15-18-5-8-21-22(13-18)31-16-30-21/h3-8,13,20H,2,9-12,14-16H2,1H3/p+2/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 423.51 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6779495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).