3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione

C26H30N4O4 — CID 661804

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCN(C3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)CC2)cc1
InChIInChI=1S/C26H30N4O4/c1-34-22-10-8-20(9-11-22)27-13-15-28(16-14-27)23-17-25(32)30(26(23)33)18-19-4-6-21(7-5-19)29-12-2-3-24(29)31/h4-11,23H,2-3,12-18H2,1H3
InChIKeyUIQLPQULNKHRDJ-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.27
Rot. Bonds6

About 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione

3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 661804) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID661804
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2CCN(C3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)CC2)cc1
InChIInChI=1S/C26H30N4O4/c1-34-22-10-8-20(9-11-22)27-13-15-28(16-14-27)23-17-25(32)30(26(23)33)18-19-4-6-21(7-5-19)29-12-2-3-24(29)31/h4-11,23H,2-3,12-18H2,1H3
InChIKeyUIQLPQULNKHRDJ-UHFFFAOYSA-N
XLogP2.27
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (CID 661804) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is COc1ccc(N2CCN(C3CC(=O)N(Cc4ccc(N5CCCC5=O)cc4)C3=O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is UIQLPQULNKHRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-34-22-10-8-20(9-11-22)27-13-15-28(16-14-27)23-17-25(32)30(26(23)33)18-19-4-6-21(7-5-19)29-12-2-3-24(29)31/h4-11,23H,2-3,12-18H2,1H3.
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 462.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 661804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).