N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C31H42N4O3 — CID 3570865

About N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 3570865) has the molecular formula C31H42N4O3 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 3570865
• Molecular Formula: C31H42N4O3
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.33
• IUPAC Name: N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: CC(CC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccccc1)CN2c1ccccc1)CC(C)(C)C
• InChI: InChI=1S/C31H42N4O3/c1-24(20-30(2,3)4)19-28(37)33-17-15-31(16-18-33)29(38)34(23-35(31)26-13-9-6-10-14-26)22-27(36)32-21-25-11-7-5-8-12-25/h5-14,24H,15-23H2,1-4H3,(H,32,36)
• InChIKey: VJYRMPMOBKSPDV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 3570865) is N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is CC(CC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccccc1)CN2c1ccccc1)CC(C)(C)C.

What is the InChIKey of N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is VJYRMPMOBKSPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3/c1-24(20-30(2,3)4)19-28(37)33-17-15-31(16-18-33)29(38)34(23-35(31)26-13-9-6-10-14-26)22-27(36)32-21-25-11-7-5-8-12-25/h5-14,24H,15-23H2,1-4H3,(H,32,36).

What are the key properties of N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 518.70 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-oxo-1-phenyl-8-(3,5,5-trimethylhexanoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 3570865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).