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

C24H27N3O3 — CID 99935783

IUPAC(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4cccc(C)c4C)C3=O)CC2)cc1
InChIInChI=1S/C24H27N3O3/c1-16-5-4-6-21(17(16)2)27-23(29)15-22(24(27)30)26-13-11-25(12-14-26)20-9-7-19(8-10-20)18(3)28/h4-10,22H,11-15H2,1-3H3/t22-/m0/s1
InChIKeyDBJDSUKZZDKCTC-QFIPXVFZSA-N
MW405.50 g/mol
LogP2.96
Rot. Bonds4

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

(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione (PubChem CID 99935783) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
PubChem CID99935783
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione
SMILESCC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4cccc(C)c4C)C3=O)CC2)cc1
InChIInChI=1S/C24H27N3O3/c1-16-5-4-6-21(17(16)2)27-23(29)15-22(24(27)30)26-13-11-25(12-14-26)20-9-7-19(8-10-20)18(3)28/h4-10,22H,11-15H2,1-3H3/t22-/m0/s1
InChIKeyDBJDSUKZZDKCTC-QFIPXVFZSA-N
XLogP2.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(2-methylphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 896564
(3R)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 99935790
3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,5-dione
CID 87048086
(3S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923586
(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 7923588
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1238469
(3R)-1-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2243401
(3S)-1-(2,6-dimethylphenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2652727
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
(3S)-1-(2,4-dimethylphenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7928119
(3R)-3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(2-methylphenyl)pyrrolidine-2,5-dione
CID 2085222
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione (CID 99935783) is (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione is CC(=O)c1ccc(N2CCN([C@H]3CC(=O)N(c4cccc(C)c4C)C3=O)CC2)cc1.
What is the InChIKey of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
The InChIKey is DBJDSUKZZDKCTC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-5-4-6-21(17(16)2)27-23(29)15-22(24(27)30)26-13-11-25(12-14-26)20-9-7-19(8-10-20)18(3)28/h4-10,22H,11-15H2,1-3H3/t22-/m0/s1.
What are the key properties of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione has a molecular weight of 405.50 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(2,3-dimethylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 99935783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).