3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine

C25H32IN3O4 — CID 174203496

About 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine

3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine (PubChem CID 174203496) has the molecular formula C25H32IN3O4 and a molecular weight of 565.45 g/mol. Its IUPAC name is 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine
• PubChem CID: 174203496
• Molecular Formula: C25H32IN3O4
• Molecular Weight: 565.45 g/mol
• Exact Mass: 565.14
• IUPAC Name: 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine
• SMILES: CC(CCOCCCOCc1ccccc1)Oc1cc2c(I)nn(C3CCCCO3)c2cn1
• InChI: InChI=1S/C25H32IN3O4/c1-19(11-15-30-12-7-13-31-18-20-8-3-2-4-9-20)33-23-16-21-22(17-27-23)29(28-25(21)26)24-10-5-6-14-32-24/h2-4,8-9,16-17,19,24H,5-7,10-15,18H2,1H3
• InChIKey: JLTOWUOTDSOSIW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 67.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine?

The IUPAC name of 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine (CID 174203496) is 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine.

What is the SMILES notation for 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine?

The canonical SMILES for 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine is CC(CCOCCCOCc1ccccc1)Oc1cc2c(I)nn(C3CCCCO3)c2cn1.

What is the InChIKey of 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine?

The InChIKey is JLTOWUOTDSOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32IN3O4/c1-19(11-15-30-12-7-13-31-18-20-8-3-2-4-9-20)33-23-16-21-22(17-27-23)29(28-25(21)26)24-10-5-6-14-32-24/h2-4,8-9,16-17,19,24H,5-7,10-15,18H2,1H3.

What are the key properties of 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine?

3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine has a molecular weight of 565.45 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-1-(oxan-2-yl)-5-[4-(3-phenylmethoxypropoxy)butan-2-yloxy]pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 174203496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).