3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione

C22H23N3O4 — CID 2839673

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-21-13-18(22(27)25(21)17-4-2-1-3-5-17)24-10-8-23(9-11-24)14-16-6-7-19-20(12-16)29-15-28-19/h1-7,12,18H,8-11,13-15H2
InChIKeyRYOSPKVDIDJLCV-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.87
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 2839673) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID2839673
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C22H23N3O4/c26-21-13-18(22(27)25(21)17-4-2-1-3-5-17)24-10-8-23(9-11-24)14-16-6-7-19-20(12-16)29-15-28-19/h1-7,12,18H,8-11,13-15H2
InChIKeyRYOSPKVDIDJLCV-UHFFFAOYSA-N
XLogP1.87
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione (CID 2839673) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione is O=C1CC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is RYOSPKVDIDJLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-21-13-18(22(27)25(21)17-4-2-1-3-5-17)24-10-8-23(9-11-24)14-16-6-7-19-20(12-16)29-15-28-19/h1-7,12,18H,8-11,13-15H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 393.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2839673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).