N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

C36H44N4O3 — CID 4609927

About N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide

N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (PubChem CID 4609927) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• PubChem CID: 4609927
• Molecular Formula: C36H44N4O3
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.34
• IUPAC Name: N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
• SMILES: CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N(C)Cc2ccccc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C36H44N4O3/c1-3-4-5-8-13-29-18-20-31(21-19-29)34(42)38-24-22-36(23-25-38)35(43)39(28-40(36)32-16-11-7-12-17-32)27-33(41)37(2)26-30-14-9-6-10-15-30/h6-7,9-12,14-21H,3-5,8,13,22-28H2,1-2H3
• InChIKey: LSTCBZBUFDBYLH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
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 N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The IUPAC name of N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide (CID 4609927) is N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide.

What is the SMILES notation for N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The canonical SMILES for N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N(C)Cc2ccccc2)CN3c2ccccc2)cc1.

What is the InChIKey of N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

The InChIKey is LSTCBZBUFDBYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O3/c1-3-4-5-8-13-29-18-20-31(21-19-29)34(42)38-24-22-36(23-25-38)35(43)39(28-40(36)32-16-11-7-12-17-32)27-33(41)37(2)26-30-14-9-6-10-15-30/h6-7,9-12,14-21H,3-5,8,13,22-28H2,1-2H3.

What are the key properties of N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide?

N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide has a molecular weight of 580.77 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide is sourced from PubChem (CID 4609927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).