(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

C22H26ClN3O2+2 — CID 7190918

IUPAC(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H]([NH+]3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)c1
InChIInChI=1S/C22H24ClN3O2/c1-16-3-2-4-19(13-16)26-21(27)14-20(22(26)28)25-11-9-24(10-12-25)15-17-5-7-18(23)8-6-17/h2-8,13,20H,9-12,14-15H2,1H3/p+2/t20-/m1/s1
InChIKeyGWMVWYCSNCNPMB-HXUWFJFHSA-P
MW399.92 g/mol
LogP0.26
Rot. Bonds4

About (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 7190918) has the molecular formula C22H26ClN3O2+2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
PubChem CID7190918
Molecular FormulaC22H26ClN3O2+2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1cccc(N2C(=O)C[C@@H]([NH+]3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)c1
InChIInChI=1S/C22H24ClN3O2/c1-16-3-2-4-19(13-16)26-21(27)14-20(22(26)28)25-11-9-24(10-12-25)15-17-5-7-18(23)8-6-17/h2-8,13,20H,9-12,14-15H2,1H3/p+2/t20-/m1/s1
InChIKeyGWMVWYCSNCNPMB-HXUWFJFHSA-P
XLogP0.26
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
(3R)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 9499712
(3S)-1-(3-methylphenyl)-3-[4-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 8000632
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072
(3R)-3-[4-(3,4-dichlorophenyl)piperazin-1-ium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7376192
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 7404684
1-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 4068506
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(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)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 3553969

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione (CID 7190918) is (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is Cc1cccc(N2C(=O)C[C@@H]([NH+]3CC[NH+](Cc4ccc(Cl)cc4)CC3)C2=O)c1.
What is the InChIKey of (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is GWMVWYCSNCNPMB-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H24ClN3O2/c1-16-3-2-4-19(13-16)26-21(27)14-20(22(26)28)25-11-9-24(10-12-25)15-17-5-7-18(23)8-6-17/h2-8,13,20H,9-12,14-15H2,1H3/p+2/t20-/m1/s1.
What are the key properties of (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione?
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 399.92 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7190918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).