ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate

C25H33N9O4Si — CID 123540668

About ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate

ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 123540668) has the molecular formula C25H33N9O4Si and a molecular weight of 551.68 g/mol. Its IUPAC name is ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate
• PubChem CID: 123540668
• Molecular Formula: C25H33N9O4Si
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.24
• IUPAC Name: ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate
• SMILES: CCOC(=O)c1nc2c(N3CCOCC3)ccnn2c1-c1ccc(-c2nnnn2COCC[Si](C)(C)C)nc1
• InChI: InChI=1S/C25H33N9O4Si/c1-5-38-25(35)21-22(34-24(28-21)20(8-9-27-34)32-10-12-36-13-11-32)18-6-7-19(26-16-18)23-29-30-31-33(23)17-37-14-15-39(2,3)4/h6-9,16H,5,10-15,17H2,1-4H3
• InChIKey: GEDIGHNRKAGRQE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 134.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate?

The IUPAC name of ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate (CID 123540668) is ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate.

What is the SMILES notation for ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate?

The canonical SMILES for ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1nc2c(N3CCOCC3)ccnn2c1-c1ccc(-c2nnnn2COCC[Si](C)(C)C)nc1.

What is the InChIKey of ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate?

The InChIKey is GEDIGHNRKAGRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O4Si/c1-5-38-25(35)21-22(34-24(28-21)20(8-9-27-34)32-10-12-36-13-11-32)18-6-7-19(26-16-18)23-29-30-31-33(23)17-37-14-15-39(2,3)4/h6-9,16H,5,10-15,17H2,1-4H3.

What are the key properties of ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate?

ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 551.68 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-morpholin-4-yl-3-[6-[1-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]-3-pyridinyl]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 123540668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).