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

C22H23Cl2N3O4+2 — CID 6959849

IUPAC(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2N3O4/c23-15-8-16(24)10-17(9-15)27-21(28)11-18(22(27)29)26-5-3-25(4-6-26)12-14-1-2-19-20(7-14)31-13-30-19/h1-2,7-10,18H,3-6,11-13H2/p+2/t18-/m0/s1
InChIKeyIEYGGLGDRZBXRO-SFHVURJKSA-P
MW464.35 g/mol
LogP0.34
Rot. Bonds4

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

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione (PubChem CID 6959849) has the molecular formula C22H23Cl2N3O4+2 and a molecular weight of 464.35 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
PubChem CID6959849
Molecular FormulaC22H23Cl2N3O4+2
Molecular Weight464.35 g/mol
Exact Mass463.11
IUPAC Name(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H21Cl2N3O4/c23-15-8-16(24)10-17(9-15)27-21(28)11-18(22(27)29)26-5-3-25(4-6-26)12-14-1-2-19-20(7-14)31-13-30-19/h1-2,7-10,18H,3-6,11-13H2/p+2/t18-/m0/s1
InChIKeyIEYGGLGDRZBXRO-SFHVURJKSA-P
XLogP0.34
TPSA64.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 50.34
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

(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-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
(3R)-1-(3,5-dichlorophenyl)-3-[4-[(3S)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6982522
(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-(azepan-1-ium-1-yl)-1-(1,3-benzodioxol-5-yl)pyrrolidine-2,5-dione
CID 7126872
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
(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
1-[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 7333031
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6975790
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione (CID 6959849) is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is IEYGGLGDRZBXRO-SFHVURJKSA-P. The full InChI is InChI=1S/C22H21Cl2N3O4/c23-15-8-16(24)10-17(9-15)27-21(28)11-18(22(27)29)26-5-3-25(4-6-26)12-14-1-2-19-20(7-14)31-13-30-19/h1-2,7-10,18H,3-6,11-13H2/p+2/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 464.35 g/mol, XLogP of 0.34, 4 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-(3,5-dichlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6959849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).