[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

C36H40N2O6 — CID 11444749

About [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone

[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone (PubChem CID 11444749) has the molecular formula C36H40N2O6 and a molecular weight of 596.72 g/mol. Its IUPAC name is [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
• PubChem CID: 11444749
• Molecular Formula: C36H40N2O6
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.29
• IUPAC Name: [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone
• SMILES: O=C([C@H]1[C@H](/C=C/C=C/c2ccc3c(c2)OCO3)[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1C(=O)N1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+/t27-,28+,29-,34-/m0/s1
• InChIKey: GCQHTQHVLFJWAH-ILPOJUMXSA-N
• XLogP: 5.94
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone (CID 11444749) is [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone.

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

The canonical SMILES for [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone is O=C([C@H]1[C@H](/C=C/C=C/c2ccc3c(c2)OCO3)[C@H](c2ccc3c(c2)OCO3)C=C[C@@H]1C(=O)N1CCCCC1)N1CCCCC1.

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

The InChIKey is GCQHTQHVLFJWAH-ILPOJUMXSA-N. The full InChI is InChI=1S/C36H40N2O6/c39-35(37-17-5-1-6-18-37)29-14-13-27(26-12-16-31-33(22-26)44-24-42-31)28(34(29)36(40)38-19-7-2-8-20-38)10-4-3-9-25-11-15-30-32(21-25)43-23-41-30/h3-4,9-16,21-22,27-29,34H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+/t27-,28+,29-,34-/m0/s1.

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

[(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone has a molecular weight of 596.72 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6S)-4-(1,3-benzodioxol-5-yl)-5-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-6-(piperidine-1-carbonyl)cyclohex-2-en-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11444749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).