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

C22H22IN3O4 — CID 1090825

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

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione (PubChem CID 1090825) has the molecular formula C22H22IN3O4 and a molecular weight of 519.34 g/mol. Its IUPAC name is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
• PubChem CID: 1090825
• Molecular Formula: C22H22IN3O4
• Molecular Weight: 519.34 g/mol
• Exact Mass: 519.07
• IUPAC Name: (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione
• SMILES: O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(I)cc1
• InChI: InChI=1S/C22H22IN3O4/c23-16-2-4-17(5-3-16)26-21(27)12-18(22(26)28)25-9-7-24(8-10-25)13-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,18H,7-10,12-14H2/t18-/m0/s1
• InChIKey: QPPXQBDTYLQUMB-SFHVURJKSA-N
• XLogP: 2.47
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.34
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione (CID 1090825) is (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione.

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

The canonical SMILES for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(I)cc1.

What is the InChIKey of (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione?

The InChIKey is QPPXQBDTYLQUMB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22IN3O4/c23-16-2-4-17(5-3-16)26-21(27)12-18(22(26)28)25-9-7-24(8-10-25)13-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,18H,7-10,12-14H2/t18-/m0/s1.

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

(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione has a molecular weight of 519.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(4-iodophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1090825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).