3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile

C23H19N5O2 — CID 58424550

IUPAC3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
SMILESCN1OC2(CC(c3cccnc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C23H19N5O2/c1-28-22(25)27-23(30-28)12-21(18-6-3-9-26-14-18)29-20-8-7-17(11-19(20)23)16-5-2-4-15(10-16)13-24/h2-11,14,21H,12H2,1H3,(H2,25,27)
InChIKeyKOKXEVHNGYJEHG-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.49
Rot. Bonds2

About 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile

3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile (PubChem CID 58424550) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
PubChem CID58424550
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
SMILESCN1OC2(CC(c3cccnc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C23H19N5O2/c1-28-22(25)27-23(30-28)12-21(18-6-3-9-26-14-18)29-20-8-7-17(11-19(20)23)16-5-2-4-15(10-16)13-24/h2-11,14,21H,12H2,1H3,(H2,25,27)
InChIKeyKOKXEVHNGYJEHG-UHFFFAOYSA-N
XLogP3.49
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile?
The IUPAC name of 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile (CID 58424550) is 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile.
What is the SMILES notation for 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile?
The canonical SMILES for 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile is CN1OC2(CC(c3cccnc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile?
The InChIKey is KOKXEVHNGYJEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-28-22(25)27-23(30-28)12-21(18-6-3-9-26-14-18)29-20-8-7-17(11-19(20)23)16-5-2-4-15(10-16)13-24/h2-11,14,21H,12H2,1H3,(H2,25,27).
What are the key properties of 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile?
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile has a molecular weight of 397.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile is sourced from PubChem (CID 58424550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).