4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

C27H27N9O5 — CID 172561433

About 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 172561433) has the molecular formula C27H27N9O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• PubChem CID: 172561433
• Molecular Formula: C27H27N9O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• SMILES: COc1ccc(CN2CCN(c3ccc(COc4nn5c(-c6cc(C)on6)nnc5cc4OC)nn3)CC2=O)cc1
• InChI: InChI=1S/C27H27N9O5/c1-17-12-21(33-41-17)26-31-30-24-13-22(39-3)27(32-36(24)26)40-16-19-6-9-23(29-28-19)34-10-11-35(25(37)15-34)14-18-4-7-20(38-2)8-5-18/h4-9,12-13H,10-11,14-16H2,1-3H3
• InChIKey: ZLIONJDNAOJEBN-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 146.13 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one?

The IUPAC name of 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one (CID 172561433) is 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one.

What is the SMILES notation for 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one?

The canonical SMILES for 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one is COc1ccc(CN2CCN(c3ccc(COc4nn5c(-c6cc(C)on6)nnc5cc4OC)nn3)CC2=O)cc1.

What is the InChIKey of 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one?

The InChIKey is ZLIONJDNAOJEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O5/c1-17-12-21(33-41-17)26-31-30-24-13-22(39-3)27(32-36(24)26)40-16-19-6-9-23(29-28-19)34-10-11-35(25(37)15-34)14-18-4-7-20(38-2)8-5-18/h4-9,12-13H,10-11,14-16H2,1-3H3.

What are the key properties of 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one?

4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 557.57 g/mol, XLogP of 2.32, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]pyridazin-3-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 172561433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).