2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C33H34N4O5 — CID 45223475

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 45223475) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 45223475
• Molecular Formula: C33H34N4O5
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C(C1CCCN(c2cccc3c2C(=O)N(CC2COc4ccccc4O2)C3=O)C1)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C33H34N4O5/c38-31(35-18-16-34(17-19-35)24-9-2-1-3-10-24)23-8-7-15-36(20-23)27-12-6-11-26-30(27)33(40)37(32(26)39)21-25-22-41-28-13-4-5-14-29(28)42-25/h1-6,9-14,23,25H,7-8,15-22H2
• InChIKey: LQKKVEPPVIBKJR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 82.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.69
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 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 45223475) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is O=C(C1CCCN(c2cccc3c2C(=O)N(CC2COc4ccccc4O2)C3=O)C1)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is LQKKVEPPVIBKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5/c38-31(35-18-16-34(17-19-35)24-9-2-1-3-10-24)23-8-7-15-36(20-23)27-12-6-11-26-30(27)33(40)37(32(26)39)21-25-22-41-28-13-4-5-14-29(28)42-25/h1-6,9-14,23,25H,7-8,15-22H2.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 566.66 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45223475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).