3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide

C29H32N6O3 — CID 73425737

About 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide

3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 73425737) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 73425737
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: C=CCCOc1cc(Oc2ccc(-c3nnc4n3CCCCCC4)cc2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C29H32N6O3/c1-3-4-17-37-24-18-22(29(36)30-26-14-16-34(2)33-26)19-25(20-24)38-23-12-10-21(11-13-23)28-32-31-27-9-7-5-6-8-15-35(27)28/h3,10-14,16,18-20H,1,4-9,15,17H2,2H3,(H,30,33,36)
• InChIKey: HMPKVFWZEKPZCE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide (CID 73425737) is 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide is C=CCCOc1cc(Oc2ccc(-c3nnc4n3CCCCCC4)cc2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is HMPKVFWZEKPZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-3-4-17-37-24-18-22(29(36)30-26-14-16-34(2)33-26)19-25(20-24)38-23-12-10-21(11-13-23)28-32-31-27-9-7-5-6-8-15-35(27)28/h3,10-14,16,18-20H,1,4-9,15,17H2,2H3,(H,30,33,36).

What are the key properties of 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide?

3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 512.61 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-3-enoxy-5-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenoxy]-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 73425737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).