8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C24H30N6O3 — CID 2119825

About 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione

8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2119825) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 2119825
• Molecular Formula: C24H30N6O3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.24
• IUPAC Name: 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCC(C)CC4)C3=O)nnc12
• InChI: InChI=1S/C24H30N6O3/c1-15(2)10-13-28-20(31)17-6-4-5-7-18(17)30-19(26-27-22(28)30)14-29-21(32)24(25-23(29)33)11-8-16(3)9-12-24/h4-7,15-16H,8-14H2,1-3H3,(H,25,33)
• InChIKey: AJGRZEWSQALBCH-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 101.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2119825) is 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is CC(C)CCn1c(=O)c2ccccc2n2c(CN3C(=O)NC4(CCC(C)CC4)C3=O)nnc12.

What is the InChIKey of 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is AJGRZEWSQALBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-15(2)10-13-28-20(31)17-6-4-5-7-18(17)30-19(26-27-22(28)30)14-29-21(32)24(25-23(29)33)11-8-16(3)9-12-24/h4-7,15-16H,8-14H2,1-3H3,(H,25,33).

What are the key properties of 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 450.54 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2119825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).