[4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

C34H38N2O6 — CID 72813563

About [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

[4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone (PubChem CID 72813563) has the molecular formula C34H38N2O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
• PubChem CID: 72813563
• Molecular Formula: C34H38N2O6
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.27
• IUPAC Name: [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
• SMILES: O=C(C1C=CC(c2ccc3c(c2)OCO3)C(C(=O)N2CCCCC2)C1C=Cc1ccc2c(c1)OCO2)N1CCCCC1
• InChI: InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2
• InChIKey: VQMWKHMWENQJCY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?

The IUPAC name of [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone (CID 72813563) is [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone is O=C(C1C=CC(c2ccc3c(c2)OCO3)C(C(=O)N2CCCCC2)C1C=Cc1ccc2c(c1)OCO2)N1CCCCC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?

The InChIKey is VQMWKHMWENQJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O6/c37-33(35-15-3-1-4-16-35)27-12-11-25(24-9-14-29-31(20-24)42-22-40-29)32(34(38)36-17-5-2-6-18-36)26(27)10-7-23-8-13-28-30(19-23)41-21-39-28/h7-14,19-20,25-27,32H,1-6,15-18,21-22H2.

What are the key properties of [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone?

[4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone has a molecular weight of 570.69 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-yl)-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-5-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 72813563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).