ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate

C26H34BrN5O3 — CID 69307061

About ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate (PubChem CID 69307061) has the molecular formula C26H34BrN5O3 and a molecular weight of 544.49 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate
• PubChem CID: 69307061
• Molecular Formula: C26H34BrN5O3
• Molecular Weight: 544.49 g/mol
• Exact Mass: 543.18
• IUPAC Name: ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate
• SMILES: CCOC(=O)CCc1c(CN2CCN(CCO)CC2)nn2c(CC)ccc2c1-c1cncc(Br)c1
• InChI: InChI=1S/C26H34BrN5O3/c1-3-21-5-7-24-26(19-15-20(27)17-28-16-19)22(6-8-25(34)35-4-2)23(29-32(21)24)18-31-11-9-30(10-12-31)13-14-33/h5,7,15-17,33H,3-4,6,8-14,18H2,1-2H3
• InChIKey: ZLZBUZVGNZCQCK-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate?

The IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate (CID 69307061) is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate?

The canonical SMILES for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate is CCOC(=O)CCc1c(CN2CCN(CCO)CC2)nn2c(CC)ccc2c1-c1cncc(Br)c1.

What is the InChIKey of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate?

The InChIKey is ZLZBUZVGNZCQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O3/c1-3-21-5-7-24-26(19-15-20(27)17-28-16-19)22(6-8-25(34)35-4-2)23(29-32(21)24)18-31-11-9-30(10-12-31)13-14-33/h5,7,15-17,33H,3-4,6,8-14,18H2,1-2H3.

What are the key properties of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate?

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate has a molecular weight of 544.49 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate is sourced from PubChem (CID 69307061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).