1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol

C25H25N3O4 — CID 67437483

IUPAC1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C25H25N3O4/c1-3-24(2,29)14-30-18-7-9-22-20(12-18)25(15-31-23(26)28-25)19-11-16(6-8-21(19)32-22)17-5-4-10-27-13-17/h4-13,29H,3,14-15H2,1-2H3,(H2,26,28)
InChIKeyVXEMGTQZBBWWRP-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.98
Rot. Bonds5

About 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol

1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol (PubChem CID 67437483) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
PubChem CID67437483
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C25H25N3O4/c1-3-24(2,29)14-30-18-7-9-22-20(12-18)25(15-31-23(26)28-25)19-11-16(6-8-21(19)32-22)17-5-4-10-27-13-17/h4-13,29H,3,14-15H2,1-2H3,(H2,26,28)
InChIKeyVXEMGTQZBBWWRP-UHFFFAOYSA-N
XLogP3.98
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol?
The IUPAC name of 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol (CID 67437483) is 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol?
The canonical SMILES for 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol is CCC(C)(O)COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.
What is the InChIKey of 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol?
The InChIKey is VXEMGTQZBBWWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-3-24(2,29)14-30-18-7-9-22-20(12-18)25(15-31-23(26)28-25)19-11-16(6-8-21(19)32-22)17-5-4-10-27-13-17/h4-13,29H,3,14-15H2,1-2H3,(H2,26,28).
What are the key properties of 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol?
1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol has a molecular weight of 431.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol is sourced from PubChem (CID 67437483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).