N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C31H34N4O5 — CID 5227394

About N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 5227394) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 5227394
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: COc1cccc(OC)c1C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccccc1)CN2c1ccccc1
• InChI: InChI=1S/C31H34N4O5/c1-39-25-14-9-15-26(40-2)28(25)29(37)33-18-16-31(17-19-33)30(38)34(22-35(31)24-12-7-4-8-13-24)21-27(36)32-20-23-10-5-3-6-11-23/h3-15H,16-22H2,1-2H3,(H,32,36)
• InChIKey: DSYXXVHXTCJTSP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 5227394) is N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is COc1cccc(OC)c1C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccccc1)CN2c1ccccc1.

What is the InChIKey of N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is DSYXXVHXTCJTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-39-25-14-9-15-26(40-2)28(25)29(37)33-18-16-31(17-19-33)30(38)34(22-35(31)24-12-7-4-8-13-24)21-27(36)32-20-23-10-5-3-6-11-23/h3-15H,16-22H2,1-2H3,(H,32,36).

What are the key properties of N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 542.64 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[8-(2,6-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 5227394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).