3-[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 11756420

IUPAC3-[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#Cc1cccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)c1
InChIInChI=1S/C28H20N6O5/c29-14-17-3-1-4-19(13-17)22-16-38-24(31-22)18-5-8-21(9-6-18)39-23-10-7-20(15-30-23)34-12-2-11-28(34)25(35)32-27(37)33-26(28)36/h1,3-10,13,15-16H,2,11-12H2,(H2,32,33,35,36,37)
InChIKeyBIPRBNGRDMIZHW-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.77
Rot. Bonds5

About 3-[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

3-[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 11756420) has the molecular formula C28H20N6O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 3-[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 Name3-[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 CID11756420
Molecular FormulaC28H20N6O5
Molecular Weight520.51 g/mol
Exact Mass520.15
IUPAC Name3-[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#Cc1cccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)c1
InChIInChI=1S/C28H20N6O5/c29-14-17-3-1-4-19(13-17)22-16-38-24(31-22)18-5-8-21(9-6-18)39-23-10-7-20(15-30-23)34-12-2-11-28(34)25(35)32-27(37)33-26(28)36/h1,3-10,13,15-16H,2,11-12H2,(H2,32,33,35,36,37)
InChIKeyBIPRBNGRDMIZHW-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 3-[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 3-[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 3-[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 11756420) is 3-[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 3-[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 3-[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#Cc1cccc(-c2coc(-c3ccc(Oc4ccc(N5CCCC56C(=O)NC(=O)NC6=O)cn4)cc3)n2)c1.
What is the InChIKey of 3-[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 BIPRBNGRDMIZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O5/c29-14-17-3-1-4-19(13-17)22-16-38-24(31-22)18-5-8-21(9-6-18)39-23-10-7-20(15-30-23)34-12-2-11-28(34)25(35)32-27(37)33-26(28)36/h1,3-10,13,15-16H,2,11-12H2,(H2,32,33,35,36,37).
What are the key properties of 3-[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?
3-[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 3-[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 11756420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).