3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

C24H24N4O3 — CID 166228870

About 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione

3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (PubChem CID 166228870) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
• PubChem CID: 166228870
• Molecular Formula: C24H24N4O3
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.18
• IUPAC Name: 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione
• SMILES: Cc1ccccc1Cc1noc(CN2C(=O)NC3(CCCCc4ccccc43)C2=O)n1
• InChI: InChI=1S/C24H24N4O3/c1-16-8-2-3-11-18(16)14-20-25-21(31-27-20)15-28-22(29)24(26-23(28)30)13-7-6-10-17-9-4-5-12-19(17)24/h2-5,8-9,11-12H,6-7,10,13-15H2,1H3,(H,26,30)
• InChIKey: NMMHMDXYDOHHOX-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?

The IUPAC name of 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione (CID 166228870) is 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?

The canonical SMILES for 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is Cc1ccccc1Cc1noc(CN2C(=O)NC3(CCCCc4ccccc43)C2=O)n1.

What is the InChIKey of 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?

The InChIKey is NMMHMDXYDOHHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-16-8-2-3-11-18(16)14-20-25-21(31-27-20)15-28-22(29)24(26-23(28)30)13-7-6-10-17-9-4-5-12-19(17)24/h2-5,8-9,11-12H,6-7,10,13-15H2,1H3,(H,26,30).

What are the key properties of 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione?

3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione has a molecular weight of 416.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 166228870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).