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

C24H29BrN4O3 — CID 69308840

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

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate (PubChem CID 69308840) has the molecular formula C24H29BrN4O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
• PubChem CID: 69308840
• Molecular Formula: C24H29BrN4O3
• Molecular Weight: 501.43 g/mol
• Exact Mass: 500.14
• IUPAC Name: ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
• SMILES: CCOC(=O)CCc1c(CN2CCOCC2)nn2c(CC)ccc2c1-c1cncc(Br)c1
• InChI: InChI=1S/C24H29BrN4O3/c1-3-19-5-7-22-24(17-13-18(25)15-26-14-17)20(6-8-23(30)32-4-2)21(27-29(19)22)16-28-9-11-31-12-10-28/h5,7,13-15H,3-4,6,8-12,16H2,1-2H3
• InChIKey: OQFHBWBVAXHOMN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate (CID 69308840) is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate.

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

The canonical SMILES for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate is CCOC(=O)CCc1c(CN2CCOCC2)nn2c(CC)ccc2c1-c1cncc(Br)c1.

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

The InChIKey is OQFHBWBVAXHOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3/c1-3-19-5-7-22-24(17-13-18(25)15-26-14-17)20(6-8-23(30)32-4-2)21(27-29(19)22)16-28-9-11-31-12-10-28/h5,7,13-15H,3-4,6,8-12,16H2,1-2H3.

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

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate has a molecular weight of 501.43 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate is sourced from PubChem (CID 69308840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).