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

C25H19N7O5 — CID 22379697

IUPAC1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4coc(-c5cccnn5)n4)cc3)nc2)C(=O)N1
InChIInChI=1S/C25H19N7O5/c33-22-25(23(34)30-24(35)29-22)10-2-12-32(25)16-6-9-20(26-13-16)37-17-7-4-15(5-8-17)19-14-36-21(28-19)18-3-1-11-27-31-18/h1,3-9,11,13-14H,2,10,12H2,(H2,29,30,33,34,35)
InChIKeyKYGPVQWVMLCKKN-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.69
Rot. Bonds5

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

1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379697) has the molecular formula C25H19N7O5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID22379697
Molecular FormulaC25H19N7O5
Molecular Weight497.47 g/mol
Exact Mass497.14
IUPAC Name1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4coc(-c5cccnn5)n4)cc3)nc2)C(=O)N1
InChIInChI=1S/C25H19N7O5/c33-22-25(23(34)30-24(35)29-22)10-2-12-32(25)16-6-9-20(26-13-16)37-17-7-4-15(5-8-17)19-14-36-21(28-19)18-3-1-11-27-31-18/h1,3-9,11,13-14H,2,10,12H2,(H2,29,30,33,34,35)
InChIKeyKYGPVQWVMLCKKN-UHFFFAOYSA-N
XLogP2.69
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379697) is 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4coc(-c5cccnn5)n4)cc3)nc2)C(=O)N1.
What is the InChIKey of 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is KYGPVQWVMLCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O5/c33-22-25(23(34)30-24(35)29-22)10-2-12-32(25)16-6-9-20(26-13-16)37-17-7-4-15(5-8-17)19-14-36-21(28-19)18-3-1-11-27-31-18/h1,3-9,11,13-14H,2,10,12H2,(H2,29,30,33,34,35).
What are the key properties of 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 497.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-pyridazin-3-yl-1,3-oxazol-4-yl)phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).