1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone

C28H23ClN6O3 — CID 46063856

About 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone (PubChem CID 46063856) has the molecular formula C28H23ClN6O3 and a molecular weight of 526.98 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
• PubChem CID: 46063856
• Molecular Formula: C28H23ClN6O3
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.15
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone
• SMILES: Cc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)n23)c1
• InChI: InChI=1S/C28H23ClN6O3/c1-17-3-2-4-18(13-17)25-31-32-26-21-7-6-20(29)15-22(21)30-28(35(25)26)34-11-9-33(10-12-34)27(36)19-5-8-23-24(14-19)38-16-37-23/h2-8,13-15H,9-12,16H2,1H3
• InChIKey: UJLXFWHIAPYNJZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone (CID 46063856) is 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone is Cc1cccc(-c2nnc3c4ccc(Cl)cc4nc(N4CCN(C(=O)c5ccc6c(c5)OCO6)CC4)n23)c1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

The InChIKey is UJLXFWHIAPYNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O3/c1-17-3-2-4-18(13-17)25-31-32-26-21-7-6-20(29)15-22(21)30-28(35(25)26)34-11-9-33(10-12-34)27(36)19-5-8-23-24(14-19)38-16-37-23/h2-8,13-15H,9-12,16H2,1H3.

What are the key properties of 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone?

1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone has a molecular weight of 526.98 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[4-[8-chloro-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46063856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).