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

C27H33N3O4 — CID 99935808

IUPAC(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1
InChIInChI=1S/C27H33N3O4/c1-3-4-5-18-34-24-12-10-23(11-13-24)30-26(32)19-25(27(30)33)29-16-14-28(15-17-29)22-8-6-21(7-9-22)20(2)31/h6-13,25H,3-5,14-19H2,1-2H3/t25-/m0/s1
InChIKeyGIGIAXNOGXHBMC-VWLOTQADSA-N
MW463.58 g/mol
LogP3.91
Rot. Bonds9

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

(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 99935808) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
PubChem CID99935808
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1
InChIInChI=1S/C27H33N3O4/c1-3-4-5-18-34-24-12-10-23(11-13-24)30-26(32)19-25(27(30)33)29-16-14-28(15-17-29)22-8-6-21(7-9-22)20(2)31/h6-13,25H,3-5,14-19H2,1-2H3/t25-/m0/s1
InChIKeyGIGIAXNOGXHBMC-VWLOTQADSA-N
XLogP3.91
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2850961
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3S)-1-(4-butoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2273431
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
1-(4-hexoxyphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2850054
1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 5298896
(3R)-1-(4-acetylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1238469
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione (CID 99935808) is (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione is CCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(C)=O)cc4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is GIGIAXNOGXHBMC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-4-5-18-34-24-12-10-23(11-13-24)30-26(32)19-25(27(30)33)29-16-14-28(15-17-29)22-8-6-21(7-9-22)20(2)31/h6-13,25H,3-5,14-19H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 463.58 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 99935808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).