(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione

C26H31N3O6S — CID 25345245

IUPAC(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C26H31N3O6S/c1-34-23-9-8-21(18-24(23)35-2)10-12-29-25(30)19-22(26(29)31)27-13-15-28(16-14-27)36(32,33)17-11-20-6-4-3-5-7-20/h3-9,11,17-18,22H,10,12-16,19H2,1-2H3/b17-11+/t22-/m1/s1
InChIKeyOYIYUTTXHGYTAI-JRVGGCGHSA-N
MW513.62 g/mol
LogP1.99
Rot. Bonds9

About (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 25345245) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID25345245
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)C2=O)cc1OC
InChIInChI=1S/C26H31N3O6S/c1-34-23-9-8-21(18-24(23)35-2)10-12-29-25(30)19-22(26(29)31)27-13-15-28(16-14-27)36(32,33)17-11-20-6-4-3-5-7-20/h3-9,11,17-18,22H,10,12-16,19H2,1-2H3/b17-11+/t22-/m1/s1
InChIKeyOYIYUTTXHGYTAI-JRVGGCGHSA-N
XLogP1.99
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2263610
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 7987485
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083539
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
1-[(4-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5298834
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
(3R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 41080963
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
4-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 71376032
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965558
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (CID 25345245) is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is COc1ccc(CCN2C(=O)C[C@@H](N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)C2=O)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is OYIYUTTXHGYTAI-JRVGGCGHSA-N. The full InChI is InChI=1S/C26H31N3O6S/c1-34-23-9-8-21(18-24(23)35-2)10-12-29-25(30)19-22(26(29)31)27-13-15-28(16-14-27)36(32,33)17-11-20-6-4-3-5-7-20/h3-9,11,17-18,22H,10,12-16,19H2,1-2H3/b17-11+/t22-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 513.62 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 25345245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).