1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

C24H18N8O5 — CID 22379630

About 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379630) has the molecular formula C24H18N8O5 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

• Compound Name: 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
• PubChem CID: 22379630
• Molecular Formula: C24H18N8O5
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.14
• IUPAC Name: 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
• SMILES: O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nnc(-c5cccnn5)o4)cc3)nc2)C(=O)N1
• InChI: InChI=1S/C24H18N8O5/c33-21-24(22(34)28-23(35)27-21)10-2-12-32(24)15-6-9-18(25-13-15)36-16-7-4-14(5-8-16)19-30-31-20(37-19)17-3-1-11-26-29-17/h1,3-9,11,13H,2,10,12H2,(H2,27,28,33,34,35)
• InChIKey: FFKBLRKRSLHCIM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 165.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

The IUPAC name of 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379630) is 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

What is the SMILES notation for 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

The canonical SMILES for 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nnc(-c5cccnn5)o4)cc3)nc2)C(=O)N1.

What is the InChIKey of 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

The InChIKey is FFKBLRKRSLHCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8O5/c33-21-24(22(34)28-23(35)27-21)10-2-12-32(24)15-6-9-18(25-13-15)36-16-7-4-14(5-8-16)19-30-31-20(37-19)17-3-1-11-26-29-17/h1,3-9,11,13H,2,10,12H2,(H2,27,28,33,34,35).

What are the key properties of 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 498.46 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-pyridazin-3-yl-1,3,4-oxadiazol-2-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).