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

C33H46N4O3 — CID 42770977

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

2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide (PubChem CID 42770977) has the molecular formula C33H46N4O3 and a molecular weight of 546.76 g/mol. Its IUPAC name is 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide
• PubChem CID: 42770977
• Molecular Formula: C33H46N4O3
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.36
• IUPAC Name: 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide
• SMILES: CCCCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCc1ccccc1)CN2c1ccccc1
• InChI: InChI=1S/C33H46N4O3/c1-2-3-4-5-6-7-14-19-31(39)35-24-21-33(22-25-35)32(40)36(27-37(33)29-17-12-9-13-18-29)26-30(38)34-23-20-28-15-10-8-11-16-28/h8-13,15-18H,2-7,14,19-27H2,1H3,(H,34,38)
• InChIKey: XBJWBIPSXLZHRV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.15
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-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide (CID 42770977) is 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide is CCCCCCCCCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCc1ccccc1)CN2c1ccccc1.

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

The InChIKey is XBJWBIPSXLZHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O3/c1-2-3-4-5-6-7-14-19-31(39)35-24-21-33(22-25-35)32(40)36(27-37(33)29-17-12-9-13-18-29)26-30(38)34-23-20-28-15-10-8-11-16-28/h8-13,15-18H,2-7,14,19-27H2,1H3,(H,34,38).

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

2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 546.76 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-decanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 42770977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).