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

C26H33N3O6+2 — CID 6965557

IUPAC(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@H]([NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1OC
InChIInChI=1S/C26H31N3O6/c1-32-21-5-3-18(13-23(21)33-2)7-8-29-25(30)15-20(26(29)31)28-11-9-27(10-12-28)16-19-4-6-22-24(14-19)35-17-34-22/h3-6,13-14,20H,7-12,15-17H2,1-2H3/p+2/t20-/m0/s1
InChIKeyUDRINMXRASOPQG-FQEVSTJZSA-P
MW483.57 g/mol
LogP-0.91
Rot. Bonds8

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

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione (PubChem CID 6965557) has the molecular formula C26H33N3O6+2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
PubChem CID6965557
Molecular FormulaC26H33N3O6+2
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@H]([NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1OC
InChIInChI=1S/C26H31N3O6/c1-32-21-5-3-18(13-23(21)33-2)7-8-29-25(30)15-20(26(29)31)28-11-9-27(10-12-28)16-19-4-6-22-24(14-19)35-17-34-22/h3-6,13-14,20H,7-12,15-17H2,1-2H3/p+2/t20-/m0/s1
InChIKeyUDRINMXRASOPQG-FQEVSTJZSA-P
XLogP-0.91
TPSA83.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
(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-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 6779495
(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-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 6971882
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965558
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 5181338
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
CID 7107910
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
CID 53354868
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755145

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-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]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-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)C[C@H]([NH+]3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1OC.
What is the InChIKey of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is UDRINMXRASOPQG-FQEVSTJZSA-P. The full InChI is InChI=1S/C26H31N3O6/c1-32-21-5-3-18(13-23(21)33-2)7-8-29-25(30)15-20(26(29)31)28-11-9-27(10-12-28)16-19-4-6-22-24(14-19)35-17-34-22/h3-6,13-14,20H,7-12,15-17H2,1-2H3/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-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 483.57 g/mol, XLogP of -0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6965557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).