4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C32H35N5O — CID 12020214

About 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 12020214) has the molecular formula C32H35N5O and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 12020214
• Molecular Formula: C32H35N5O
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.28
• IUPAC Name: 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1nnc2n(CCCCN3CCC(C(c4ccccc4)c4ccccc4)CC3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C32H35N5O/c1-24-33-34-32-36(31(38)28-16-8-9-17-29(28)37(24)32)21-11-10-20-35-22-18-27(19-23-35)30(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-9,12-17,27,30H,10-11,18-23H2,1H3
• InChIKey: MDNLFFLJLUTKQY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 55.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 12020214) is 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1nnc2n(CCCCN3CCC(C(c4ccccc4)c4ccccc4)CC3)c(=O)c3ccccc3n12.

What is the InChIKey of 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is MDNLFFLJLUTKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O/c1-24-33-34-32-36(31(38)28-16-8-9-17-29(28)37(24)32)21-11-10-20-35-22-18-27(19-23-35)30(25-12-4-2-5-13-25)26-14-6-3-7-15-26/h2-9,12-17,27,30H,10-11,18-23H2,1H3.

What are the key properties of 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 505.67 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-benzhydrylpiperidin-1-yl)butyl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 12020214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).