ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate

C28H31N7O4 — CID 20903627

About ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate

ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate (PubChem CID 20903627) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
• PubChem CID: 20903627
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)cc1
• InChI: InChI=1S/C28H31N7O4/c1-3-39-28(37)20-7-9-21(10-8-20)29-27(36)14-13-25-31-30-24-11-12-26(32-35(24)25)34-17-15-33(16-18-34)22-5-4-6-23(19-22)38-2/h4-12,19H,3,13-18H2,1-2H3,(H,29,36)
• InChIKey: DRUUEWXRPVWBKR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

The IUPAC name of ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate (CID 20903627) is ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate.

What is the SMILES notation for ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

The canonical SMILES for ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn23)cc1.

What is the InChIKey of ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

The InChIKey is DRUUEWXRPVWBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-3-39-28(37)20-7-9-21(10-8-20)29-27(36)14-13-25-31-30-24-11-12-26(32-35(24)25)34-17-15-33(16-18-34)22-5-4-6-23(19-22)38-2/h4-12,19H,3,13-18H2,1-2H3,(H,29,36).

What are the key properties of ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate?

ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate has a molecular weight of 529.60 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]benzoate is sourced from PubChem (CID 20903627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).