(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione

C23H29N3O4+2 — CID 7404684

IUPAC(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@@H]([NH+]3CC[NH+](Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C23H27N3O4/c1-29-19-12-18(13-20(14-19)30-2)26-22(27)15-21(23(26)28)25-10-8-24(9-11-25)16-17-6-4-3-5-7-17/h3-7,12-14,21H,8-11,15-16H2,1-2H3/p+2/t21-/m1/s1
InChIKeyZQHJSUYMPGIMDS-OAQYLSRUSA-P
MW411.50 g/mol
LogP-0.68
Rot. Bonds6

About (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 7404684) has the molecular formula C23H29N3O4+2 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID7404684
Molecular FormulaC23H29N3O4+2
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C[C@@H]([NH+]3CC[NH+](Cc4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C23H27N3O4/c1-29-19-12-18(13-20(14-19)30-2)26-22(27)15-21(23(26)28)25-10-8-24(9-11-25)16-17-6-4-3-5-7-17/h3-7,12-14,21H,8-11,15-16H2,1-2H3/p+2/t21-/m1/s1
InChIKeyZQHJSUYMPGIMDS-OAQYLSRUSA-P
XLogP-0.68
TPSA64.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 5-0.68
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

3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 4753159
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2237072
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922165
(3R)-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 7190918
(3S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-propylpyrrolidine-2,5-dione
CID 7379093
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7392954
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7348439
(3R)-3-[4-(2-phenylethyl)piperazine-1,4-diium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7348188
(3S)-1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7323394
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6959849

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 7404684) is (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1cc(OC)cc(N2C(=O)C[C@@H]([NH+]3CC[NH+](Cc4ccccc4)CC3)C2=O)c1.
What is the InChIKey of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is ZQHJSUYMPGIMDS-OAQYLSRUSA-P. The full InChI is InChI=1S/C23H27N3O4/c1-29-19-12-18(13-20(14-19)30-2)26-22(27)15-21(23(26)28)25-10-8-24(9-11-25)16-17-6-4-3-5-7-17/h3-7,12-14,21H,8-11,15-16H2,1-2H3/p+2/t21-/m1/s1.
What are the key properties of (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
(3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 411.50 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7404684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).