3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine

C18H24BN3O5 — CID 175968994

About 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine

3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine (PubChem CID 175968994) has the molecular formula C18H24BN3O5 and a molecular weight of 373.22 g/mol. Its IUPAC name is 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine.

Molecular Properties

• Compound Name: 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine
• PubChem CID: 175968994
• Molecular Formula: C18H24BN3O5
• Molecular Weight: 373.22 g/mol
• Exact Mass: 373.18
• IUPAC Name: 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine
• SMILES: COc1ccc(COc2ncc(B3OC(C)(C)C(C)(C)O3)cc2OC)nn1
• InChI: InChI=1S/C18H24BN3O5/c1-17(2)18(3,4)27-19(26-17)12-9-14(23-5)16(20-10-12)25-11-13-7-8-15(24-6)22-21-13/h7-10H,11H2,1-6H3
• InChIKey: BSFLHLSFRSKLBE-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 84.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.22
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine?

The IUPAC name of 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine (CID 175968994) is 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine.

What is the SMILES notation for 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine?

The canonical SMILES for 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine is COc1ccc(COc2ncc(B3OC(C)(C)C(C)(C)O3)cc2OC)nn1.

What is the InChIKey of 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine?

The InChIKey is BSFLHLSFRSKLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O5/c1-17(2)18(3,4)27-19(26-17)12-9-14(23-5)16(20-10-12)25-11-13-7-8-15(24-6)22-21-13/h7-10H,11H2,1-6H3.

What are the key properties of 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine?

3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine has a molecular weight of 373.22 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-6-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxymethyl]pyridazine is sourced from PubChem (CID 175968994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).