4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile

C28H20N6O5 — CID 10346590

IUPAC4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)cc1
InChIInChI=1S/C28H20N6O5/c29-14-17-2-4-18(5-3-17)22-16-38-24(31-22)19-6-9-21(10-7-19)39-23-11-8-20(15-30-23)34-13-1-12-28(34)25(35)32-27(37)33-26(28)36/h2-11,15-16H,1,12-13H2,(H2,32,33,35,36,37)
InChIKeyAVCSBRLWHLUWMX-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.77
Rot. Bonds5

About 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile

4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile (PubChem CID 10346590) has the molecular formula C28H20N6O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile
PubChem CID10346590
Molecular FormulaC28H20N6O5
Molecular Weight520.51 g/mol
Exact Mass520.15
IUPAC Name4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)cc1
InChIInChI=1S/C28H20N6O5/c29-14-17-2-4-18(5-3-17)22-16-38-24(31-22)19-6-9-21(10-7-19)39-23-11-8-20(15-30-23)34-13-1-12-28(34)25(35)32-27(37)33-26(28)36/h2-11,15-16H,1,12-13H2,(H2,32,33,35,36,37)
InChIKeyAVCSBRLWHLUWMX-UHFFFAOYSA-N
XLogP3.77
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile (CID 10346590) is 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile is N#Cc1ccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)cc1.
What is the InChIKey of 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile?
The InChIKey is AVCSBRLWHLUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O5/c29-14-17-2-4-18(5-3-17)22-16-38-24(31-22)19-6-9-21(10-7-19)39-23-11-8-20(15-30-23)34-13-1-12-28(34)25(35)32-27(37)33-26(28)36/h2-11,15-16H,1,12-13H2,(H2,32,33,35,36,37).
What are the key properties of 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile?
4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile has a molecular weight of 520.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[5-(6,8,10-trioxo-1,7,9-triazaspiro[4.5]decan-1-yl)-2-pyridinyl]oxy]phenyl]-1,3-oxazol-4-yl]benzonitrile is sourced from PubChem (CID 10346590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).