3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione

C₁₈H₂₃N₅O₄ — CID 54526719

About 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione

3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione (PubChem CID 54526719) has the molecular formula C₁₈H₂₃N₅O₄ and a molecular weight of 373.41 g/mol. Its IUPAC name is 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione
• PubChem CID: 54526719
• Molecular Formula: C₁₈H₂₃N₅O₄
• Molecular Weight: 373.41 g/mol
• Exact Mass: 373.18
• IUPAC Name: 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione
• SMILES: Cc1ncc([N+](=O)[O-])n1CCN1C(=O)NC2(C1=O)C1CC3CC(C1)CC2C3
• InChI: InChI=1S/C18H23N5O4/c1-10-19-9-15(23(26)27)21(10)2-3-22-16(24)18(20-17(22)25)13-5-11-4-12(7-13)8-14(18)6-11/h9,11-14H,2-8H2,1H3,(H,20,25)
• InChIKey: YTQDCUMODKDTGZ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.41
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione?

The IUPAC name of 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione (CID 54526719) is 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione is Cc1ncc([N+](=O)[O-])n1CCN1C(=O)NC2(C1=O)C1CC3CC(C1)CC2C3.

What is the InChIKey of 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione?

The InChIKey is YTQDCUMODKDTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-10-19-9-15(23(26)27)21(10)2-3-22-16(24)18(20-17(22)25)13-5-11-4-12(7-13)8-14(18)6-11/h9,11-14H,2-8H2,1H3,(H,20,25).

What are the key properties of 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione?

3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione has a molecular weight of 373.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]spiro[adamantane-2,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 54526719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54526719 — identifiers, structure, computed properties (public domain)

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