2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide

C33H44N4O4 — CID 3566007

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

2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3566007) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 3566007
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCO2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C33H44N4O4/c1-2-3-4-6-10-26-14-16-27(17-15-26)31(39)35-20-18-33(19-21-35)32(40)36(25-37(33)28-11-7-5-8-12-28)24-30(38)34-23-29-13-9-22-41-29/h5,7-8,11-12,14-17,29H,2-4,6,9-10,13,18-25H2,1H3,(H,34,38)
• InChIKey: JTLMJBALZDRPPV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3566007) is 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide is CCCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCC2CCCO2)CN3c2ccccc2)cc1.

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

The InChIKey is JTLMJBALZDRPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-2-3-4-6-10-26-14-16-27(17-15-26)31(39)35-20-18-33(19-21-35)32(40)36(25-37(33)28-11-7-5-8-12-28)24-30(38)34-23-29-13-9-22-41-29/h5,7-8,11-12,14-17,29H,2-4,6,9-10,13,18-25H2,1H3,(H,34,38).

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

2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 560.74 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-hexylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3566007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).