(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione

C22H25N3O3 — CID 2652727

IUPAC(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cccc(C)c1N1C(=O)C[C@H](N2CCN(c3ccccc3O)CC2)C1=O
InChIInChI=1S/C22H25N3O3/c1-15-6-5-7-16(2)21(15)25-20(27)14-18(22(25)28)24-12-10-23(11-13-24)17-8-3-4-9-19(17)26/h3-9,18,26H,10-14H2,1-2H3/t18-/m0/s1
InChIKeyURWAIWGWDQHQKE-SFHVURJKSA-N
MW379.46 g/mol
LogP2.46
Rot. Bonds3

About (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione

(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2652727) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2652727
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCc1cccc(C)c1N1C(=O)C[C@H](N2CCN(c3ccccc3O)CC2)C1=O
InChIInChI=1S/C22H25N3O3/c1-15-6-5-7-16(2)21(15)25-20(27)14-18(22(25)28)24-12-10-23(11-13-24)17-8-3-4-9-19(17)26/h3-9,18,26H,10-14H2,1-2H3/t18-/m0/s1
InChIKeyURWAIWGWDQHQKE-SFHVURJKSA-N
XLogP2.46
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382
(3R)-1-(2,6-dimethylphenyl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 2689028
(3S)-1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1261391
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222
(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2126419
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2110216
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
CID 99935783
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923588
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923586
(3R)-1-(2,6-dimethylphenyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2108600
1-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 42891823

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 2652727) is (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is Cc1cccc(C)c1N1C(=O)C[C@H](N2CCN(c3ccccc3O)CC2)C1=O.
What is the InChIKey of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is URWAIWGWDQHQKE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-6-5-7-16(2)21(15)25-20(27)14-18(22(25)28)24-12-10-23(11-13-24)17-8-3-4-9-19(17)26/h3-9,18,26H,10-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 379.46 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2652727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).