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

C27H30N4O5 — CID 51633742

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

(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 51633742) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 51633742
• Molecular Formula: C27H30N4O5
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.22
• IUPAC Name: (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C27H30N4O5/c32-25-2-1-9-30(25)21-6-3-19(4-7-21)17-31-26(33)15-22(27(31)34)29-12-10-28(11-13-29)16-20-5-8-23-24(14-20)36-18-35-23/h3-8,14,22H,1-2,9-13,15-18H2/t22-/m1/s1
• InChIKey: LUVJPNJVABKIKL-JOCHJYFZSA-N
• XLogP: 1.99
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (CID 51633742) is (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1.

What is the InChIKey of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The InChIKey is LUVJPNJVABKIKL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O5/c32-25-2-1-9-30(25)21-6-3-19(4-7-21)17-31-26(33)15-22(27(31)34)29-12-10-28(11-13-29)16-20-5-8-23-24(14-20)36-18-35-23/h3-8,14,22H,1-2,9-13,15-18H2/t22-/m1/s1.

What are the key properties of (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 490.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 51633742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).