6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine

C16H14IN3O3 — CID 137405283

About 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine

6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 137405283) has the molecular formula C16H14IN3O3 and a molecular weight of 423.21 g/mol. Its IUPAC name is 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine
• PubChem CID: 137405283
• Molecular Formula: C16H14IN3O3
• Molecular Weight: 423.21 g/mol
• Exact Mass: 423.01
• IUPAC Name: 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine
• SMILES: COc1cc(Cn2cnc3cc(I)cnc32)cc2c1OCCO2
• InChI: InChI=1S/C16H14IN3O3/c1-21-13-4-10(5-14-15(13)23-3-2-22-14)8-20-9-19-12-6-11(17)7-18-16(12)20/h4-7,9H,2-3,8H2,1H3
• InChIKey: CAQDNJPLEWNMAD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.21
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine?

The IUPAC name of 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine (CID 137405283) is 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine is COc1cc(Cn2cnc3cc(I)cnc32)cc2c1OCCO2.

What is the InChIKey of 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine?

The InChIKey is CAQDNJPLEWNMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O3/c1-21-13-4-10(5-14-15(13)23-3-2-22-14)8-20-9-19-12-6-11(17)7-18-16(12)20/h4-7,9H,2-3,8H2,1H3.

What are the key properties of 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine?

6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 423.21 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-iodo-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 137405283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).