2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

C33H33N3O5 — CID 45221320

About 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione

2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (PubChem CID 45221320) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 45221320
• Molecular Formula: C33H33N3O5
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.24
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C(C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1)N1CCC(c2ccccc2)CC1
• InChI: InChI=1S/C33H33N3O5/c37-31(35-17-11-24(12-18-35)23-5-2-1-3-6-23)25-13-15-34(16-14-25)27-8-4-7-26-30(27)33(39)36(32(26)38)20-22-9-10-28-29(19-22)41-21-40-28/h1-10,19,24-25H,11-18,20-21H2
• InChIKey: DUFIPHNDHHKIGA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione (CID 45221320) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is O=C(C1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1)N1CCC(c2ccccc2)CC1.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is DUFIPHNDHHKIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5/c37-31(35-17-11-24(12-18-35)23-5-2-1-3-6-23)25-13-15-34(16-14-25)27-8-4-7-26-30(27)33(39)36(32(26)38)20-22-9-10-28-29(19-22)41-21-40-28/h1-10,19,24-25H,11-18,20-21H2.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione?

2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 551.64 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-[4-(4-phenylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 45221320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).