4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C30H30N6O3 — CID 22423849

About 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22423849) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 22423849
• Molecular Formula: C30H30N6O3
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.24
• IUPAC Name: 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: COc1ccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1
• InChI: InChI=1S/C30H30N6O3/c1-39-24-13-11-23(12-14-24)33-17-19-34(20-18-33)28(37)16-15-27-31-32-30-35(21-22-7-3-2-4-8-22)29(38)25-9-5-6-10-26(25)36(27)30/h2-14H,15-21H2,1H3
• InChIKey: DASJROUJOOFHHE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22423849) is 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1ccc(N2CCN(C(=O)CCc3nnc4n(Cc5ccccc5)c(=O)c5ccccc5n34)CC2)cc1.

What is the InChIKey of 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is DASJROUJOOFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-39-24-13-11-23(12-14-24)33-17-19-34(20-18-33)28(37)16-15-27-31-32-30-35(21-22-7-3-2-4-8-22)29(38)25-9-5-6-10-26(25)36(27)30/h2-14H,15-21H2,1H3.

What are the key properties of 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 522.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22423849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).