(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate

C30H39NO2 — CID 129197892

About (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate

(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate (PubChem CID 129197892) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate.

Molecular Properties

• Compound Name: (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate
• PubChem CID: 129197892
• Molecular Formula: C30H39NO2
• Molecular Weight: 445.65 g/mol
• Exact Mass: 445.30
• IUPAC Name: (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate
• SMILES: CN1C(C)(C)CC(OC(=O)c2ccc(C3CC=C(C4C=CC=CC=C4)CC3)cc2)CC1(C)C
• InChI: InChI=1S/C30H39NO2/c1-29(2)20-27(21-30(3,4)31(29)5)33-28(32)26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-6-7-9-11-22/h6-12,16-19,22,24,27H,13-15,20-21H2,1-5H3
• InChIKey: FHGSXRAMDWXOCW-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.65
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate?

The IUPAC name of (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate (CID 129197892) is (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate.

What is the SMILES notation for (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate?

The canonical SMILES for (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate is CN1C(C)(C)CC(OC(=O)c2ccc(C3CC=C(C4C=CC=CC=C4)CC3)cc2)CC1(C)C.

What is the InChIKey of (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate?

The InChIKey is FHGSXRAMDWXOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2/c1-29(2)20-27(21-30(3,4)31(29)5)33-28(32)26-18-16-25(17-19-26)24-14-12-23(13-15-24)22-10-8-6-7-9-11-22/h6-12,16-19,22,24,27H,13-15,20-21H2,1-5H3.

What are the key properties of (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate?

(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate has a molecular weight of 445.65 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylcyclohex-3-en-1-yl)benzoate is sourced from PubChem (CID 129197892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).