2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide

C31H42N4O3 — CID 4038360

About 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide

2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide (PubChem CID 4038360) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide
• PubChem CID: 4038360
• Molecular Formula: C31H42N4O3
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.33
• IUPAC Name: 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide
• SMILES: CCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC(C)c1ccccc1)CN2c1ccccc1
• InChI: InChI=1S/C31H42N4O3/c1-3-4-5-6-13-18-29(37)33-21-19-31(20-22-33)30(38)34(24-35(31)27-16-11-8-12-17-27)23-28(36)32-25(2)26-14-9-7-10-15-26/h7-12,14-17,25H,3-6,13,18-24H2,1-2H3,(H,32,36)
• InChIKey: AQUNTZMVNSKJGU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
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 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide?

The IUPAC name of 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide (CID 4038360) is 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide.

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

The canonical SMILES for 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide is CCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC(C)c1ccccc1)CN2c1ccccc1.

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

The InChIKey is AQUNTZMVNSKJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-3-4-5-6-13-18-29(37)33-21-19-31(20-22-33)30(38)34(24-35(31)27-16-11-8-12-17-27)23-28(36)32-25(2)26-14-9-7-10-15-26/h7-12,14-17,25H,3-6,13,18-24H2,1-2H3,(H,32,36).

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

2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide has a molecular weight of 518.70 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-octanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 4038360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).