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

C31H34N4O5 — CID 4302813

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

2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 4302813) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 4302813
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: COc1cc(OC)cc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(C)c2)CN3c2ccccc2)c1
• InChI: InChI=1S/C31H34N4O5/c1-22-8-7-9-24(16-22)32-28(36)20-34-21-35(25-10-5-4-6-11-25)31(30(34)38)12-14-33(15-13-31)29(37)23-17-26(39-2)19-27(18-23)40-3/h4-11,16-19H,12-15,20-21H2,1-3H3,(H,32,36)
• InChIKey: QPWDMIMQWRYOSD-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide (CID 4302813) is 2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide is COc1cc(OC)cc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(C)c2)CN3c2ccccc2)c1.

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

The InChIKey is QPWDMIMQWRYOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-22-8-7-9-24(16-22)32-28(36)20-34-21-35(25-10-5-4-6-11-25)31(30(34)38)12-14-33(15-13-31)29(37)23-17-26(39-2)19-27(18-23)40-3/h4-11,16-19H,12-15,20-21H2,1-3H3,(H,32,36).

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

2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 542.64 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,5-dimethoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4302813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).