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

C24H29N3O4+2 — CID 6965085

IUPAC(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-23-15-20(24(29)27(23)9-8-18-4-2-1-3-5-18)26-12-10-25(11-13-26)16-19-6-7-21-22(14-19)31-17-30-21/h1-7,14,20H,8-13,15-17H2/p+2/t20-/m0/s1
InChIKeyKDEIYMARGMHAAI-FQEVSTJZSA-P
MW423.51 g/mol
LogP-0.93
Rot. Bonds6

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

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 6965085) 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-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID6965085
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-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C24H27N3O4/c28-23-15-20(24(29)27(23)9-8-18-4-2-1-3-5-18)26-12-10-25(11-13-26)16-19-6-7-21-22(14-19)31-17-30-21/h1-7,14,20H,8-13,15-17H2/p+2/t20-/m0/s1
InChIKeyKDEIYMARGMHAAI-FQEVSTJZSA-P
XLogP-0.93
TPSA64.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-ylmethyl)piperazine-1,4-diium-1-yl]-1-ethylpyrrolidine-2,5-dione
CID 6925133
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6959849
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
(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-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 6779495
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 6971882
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 1365468
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6981907
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,2-diphenylethyl)piperazine-1,4-diium
CID 7445406

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 6965085) is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)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-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is KDEIYMARGMHAAI-FQEVSTJZSA-P. The full InChI is InChI=1S/C24H27N3O4/c28-23-15-20(24(29)27(23)9-8-18-4-2-1-3-5-18)26-12-10-25(11-13-26)16-19-6-7-21-22(14-19)31-17-30-21/h1-7,14,20H,8-13,15-17H2/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-(2-phenylethyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 423.51 g/mol, XLogP of -0.93, 6 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-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6965085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).