8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane

C28H46N6 — CID 68955503

About 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane

8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane (PubChem CID 68955503) has the molecular formula C28H46N6 and a molecular weight of 466.72 g/mol. Its IUPAC name is 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane
• PubChem CID: 68955503
• Molecular Formula: C28H46N6
• Molecular Weight: 466.72 g/mol
• Exact Mass: 466.38
• IUPAC Name: 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane
• SMILES: c1c[nH]c(CC(CCCCCN2CCC3(CCN(C4CCCCC4)CC3)C2)Cc2ncc[nH]2)n1
• InChI: InChI=1S/C28H46N6/c1-4-8-25(9-5-1)34-19-11-28(12-20-34)10-18-33(23-28)17-6-2-3-7-24(21-26-29-13-14-30-26)22-27-31-15-16-32-27/h13-16,24-25H,1-12,17-23H2,(H,29,30)(H,31,32)
• InChIKey: SDYWADZPYSEDMA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.72
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane?

The IUPAC name of 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane (CID 68955503) is 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane.

What is the SMILES notation for 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane?

The canonical SMILES for 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane is c1c[nH]c(CC(CCCCCN2CCC3(CCN(C4CCCCC4)CC3)C2)Cc2ncc[nH]2)n1.

What is the InChIKey of 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane?

The InChIKey is SDYWADZPYSEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6/c1-4-8-25(9-5-1)34-19-11-28(12-20-34)10-18-33(23-28)17-6-2-3-7-24(21-26-29-13-14-30-26)22-27-31-15-16-32-27/h13-16,24-25H,1-12,17-23H2,(H,29,30)(H,31,32).

What are the key properties of 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane?

8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane has a molecular weight of 466.72 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 68955503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).