1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione

C29H41N5O5S — CID 66817221

About 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione

1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 66817221) has the molecular formula C29H41N5O5S and a molecular weight of 571.74 g/mol. Its IUPAC name is 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 66817221
• Molecular Formula: C29H41N5O5S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.28
• IUPAC Name: 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5C(=O)NC(=O)C5(C)C)cc4C)CC3)C(=O)N2)CC1
• InChI: InChI=1S/C29H41N5O5S/c1-5-20-6-8-22(9-7-20)24-30-26(36)29(32-24)13-15-33(16-14-29)40(38,39)17-12-21-10-11-23(18-19(21)2)34-27(37)31-25(35)28(34,3)4/h10-11,18,20,22H,5-9,12-17H2,1-4H3,(H,30,32,36)(H,31,35,37)
• InChIKey: VUEAIYMRKDTCQF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 128.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione (CID 66817221) is 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione is CCC1CCC(C2=NC3(CCN(S(=O)(=O)CCc4ccc(N5C(=O)NC(=O)C5(C)C)cc4C)CC3)C(=O)N2)CC1.

What is the InChIKey of 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is VUEAIYMRKDTCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O5S/c1-5-20-6-8-22(9-7-20)24-30-26(36)29(32-24)13-15-33(16-14-29)40(38,39)17-12-21-10-11-23(18-19(21)2)34-27(37)31-25(35)28(34,3)4/h10-11,18,20,22H,5-9,12-17H2,1-4H3,(H,30,32,36)(H,31,35,37).

What are the key properties of 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione?

1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 571.74 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3-methylphenyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 66817221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).