2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide

C33H38N4O4 — CID 5032326

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

2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 5032326) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 5032326
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)c1
• InChI: InChI=1S/C33H38N4O4/c1-32(2,3)25-15-13-24(14-16-25)30(39)35-19-17-33(18-20-35)31(40)36(23-37(33)27-10-6-5-7-11-27)22-29(38)34-26-9-8-12-28(21-26)41-4/h5-16,21H,17-20,22-23H2,1-4H3,(H,34,38)
• InChIKey: JHPCLMHKRAJDIC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide (CID 5032326) is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)c1.

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

The InChIKey is JHPCLMHKRAJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-32(2,3)25-15-13-24(14-16-25)30(39)35-19-17-33(18-20-35)31(40)36(23-37(33)27-10-6-5-7-11-27)22-29(38)34-26-9-8-12-28(21-26)41-4/h5-16,21H,17-20,22-23H2,1-4H3,(H,34,38).

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

2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 554.69 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 5032326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).