5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one

C34H38N2O6 — CID 72774008

About 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one

5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one (PubChem CID 72774008) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one.

Molecular Properties

• Compound Name: 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one
• PubChem CID: 72774008
• Molecular Formula: C34H38N2O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.27
• IUPAC Name: 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one
• SMILES: O=C(C=CC=Cc1cc2c(c(-c3cc(CCC=CC(=O)N4CCCCC4)cc4c3OCO4)c1)OCO2)N1CCCCC1
• InChI: InChI=1S/C34H38N2O6/c37-31(35-15-7-1-8-16-35)13-5-3-11-25-19-27(33-29(21-25)39-23-41-33)28-20-26(22-30-34(28)42-24-40-30)12-4-6-14-32(38)36-17-9-2-10-18-36/h3,5-6,11,13-14,19-22H,1-2,4,7-10,12,15-18,23-24H2
• InChIKey: NPXVYHIXYLWTHJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one?

The IUPAC name of 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one (CID 72774008) is 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one.

What is the SMILES notation for 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one?

The canonical SMILES for 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one is O=C(C=CC=Cc1cc2c(c(-c3cc(CCC=CC(=O)N4CCCCC4)cc4c3OCO4)c1)OCO2)N1CCCCC1.

What is the InChIKey of 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one?

The InChIKey is NPXVYHIXYLWTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c37-31(35-15-7-1-8-16-35)13-5-3-11-25-19-27(33-29(21-25)39-23-41-33)28-20-26(22-30-34(28)42-24-40-30)12-4-6-14-32(38)36-17-9-2-10-18-36/h3,5-6,11,13-14,19-22H,1-2,4,7-10,12,15-18,23-24H2.

What are the key properties of 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one?

5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one has a molecular weight of 570.69 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[6-(5-oxo-5-piperidin-1-ylpenta-1,3-dienyl)-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-1-piperidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 72774008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).