5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile

C26H27N5O3 — CID 58423918

IUPAC5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)cc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C26H27N5O3/c1-25(2)12-19(6-7-32-25)23-13-26(30-24(29)31(3)34-26)21-11-18(4-5-22(21)33-23)20-9-16(14-27)8-17(10-20)15-28/h4-5,8-11,19,23H,6-7,12-13H2,1-3H3,(H2,29,30)
InChIKeyCKKJKHMGDDKTLP-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.80
Rot. Bonds2

About 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile

5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile (PubChem CID 58423918) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile
PubChem CID58423918
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)cc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C26H27N5O3/c1-25(2)12-19(6-7-32-25)23-13-26(30-24(29)31(3)34-26)21-11-18(4-5-22(21)33-23)20-9-16(14-27)8-17(10-20)15-28/h4-5,8-11,19,23H,6-7,12-13H2,1-3H3,(H2,29,30)
InChIKeyCKKJKHMGDDKTLP-UHFFFAOYSA-N
XLogP3.80
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile (CID 58423918) is 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(C#N)cc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile?
The InChIKey is CKKJKHMGDDKTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-25(2)12-19(6-7-32-25)23-13-26(30-24(29)31(3)34-26)21-11-18(4-5-22(21)33-23)20-9-16(14-27)8-17(10-20)15-28/h4-5,8-11,19,23H,6-7,12-13H2,1-3H3,(H2,29,30).
What are the key properties of 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile?
5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile has a molecular weight of 457.53 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 58423918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).