N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide

C27H28N4O2 — CID 58994439

About N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide

N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide (PubChem CID 58994439) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide
• PubChem CID: 58994439
• Molecular Formula: C27H28N4O2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.22
• IUPAC Name: N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide
• SMILES: [C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1
• InChI: InChI=1S/C27H28N4O2/c1-28-25-7-6-24(33-25)26(32)30-23-5-4-20(10-16-31-17-15-29-19-31)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27/h4-8,15,17-19H,2-3,9-14,16H2,(H,30,32)
• InChIKey: OCNYIYVRXGDZLO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 64.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

The IUPAC name of N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide (CID 58994439) is N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide.

What is the SMILES notation for N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

The canonical SMILES for N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide is [C-]#[N+]c1ccc(C(=O)Nc2ccc(CCn3ccnc3)cc2C2=CCC3(CCCC3)CC2)o1.

What is the InChIKey of N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

The InChIKey is OCNYIYVRXGDZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-28-25-7-6-24(33-25)26(32)30-23-5-4-20(10-16-31-17-15-29-19-31)18-22(23)21-8-13-27(14-9-21)11-2-3-12-27/h4-8,15,17-19H,2-3,9-14,16H2,(H,30,32).

What are the key properties of N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide?

N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-imidazol-1-ylethyl)-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyanofuran-2-carboxamide is sourced from PubChem (CID 58994439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).