N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C31H35N5O3 — CID 3522833

About N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3522833) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3522833
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1ccccc1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC(C)c1ccccc1)CN2c1ccccc1
• InChI: InChI=1S/C31H35N5O3/c1-23-11-9-10-16-27(23)33-30(39)34-19-17-31(18-20-34)29(38)35(22-36(31)26-14-7-4-8-15-26)21-28(37)32-24(2)25-12-5-3-6-13-25/h3-16,24H,17-22H2,1-2H3,(H,32,37)(H,33,39)
• InChIKey: UQJPFJLTHMOHGY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3522833) is N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is Cc1ccccc1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NC(C)c1ccccc1)CN2c1ccccc1.

What is the InChIKey of N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is UQJPFJLTHMOHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-23-11-9-10-16-27(23)33-30(39)34-19-17-31(18-20-34)29(38)35(22-36(31)26-14-7-4-8-15-26)21-28(37)32-24(2)25-12-5-3-6-13-25/h3-16,24H,17-22H2,1-2H3,(H,32,37)(H,33,39).

What are the key properties of N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3522833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).