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

C28H46N6 — CID 68955503

IUPAC8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane
SMILESc1c[nH]c(CC(CCCCCN2CCC3(CCN(C4CCCCC4)CC3)C2)Cc2ncc[nH]2)n1
InChIInChI=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)
InChIKeySDYWADZPYSEDMA-UHFFFAOYSA-N
MW466.72 g/mol
LogP5.22
Rot. Bonds11

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 Name8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane
PubChem CID68955503
Molecular FormulaC28H46N6
Molecular Weight466.72 g/mol
Exact Mass466.38
IUPAC Name8-cyclohexyl-2-[7-(1H-imidazol-2-yl)-6-(1H-imidazol-2-ylmethyl)heptyl]-2,8-diazaspiro[4.5]decane
SMILESc1c[nH]c(CC(CCCCCN2CCC3(CCN(C4CCCCC4)CC3)C2)Cc2ncc[nH]2)n1
InChIInChI=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)
InChIKeySDYWADZPYSEDMA-UHFFFAOYSA-N
XLogP5.22
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.72
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).