3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

C25H28N4O3 — CID 58424713

IUPAC3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1O[C@]2(C[C@H](C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H28N4O3/c1-24(2)13-19(9-10-30-24)22-14-25(28-23(27)29(3)32-25)20-12-18(7-8-21(20)31-22)17-6-4-5-16(11-17)15-26/h4-8,11-12,19,22H,9-10,13-14H2,1-3H3,(H2,27,28)/t19?,22-,25+/m1/s1
InChIKeyXQDBZHHQKFECMY-NWBNSPHESA-N
MW432.52 g/mol
LogP3.93
Rot. Bonds2

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

3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (PubChem CID 58424713) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
PubChem CID58424713
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1O[C@]2(C[C@H](C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C25H28N4O3/c1-24(2)13-19(9-10-30-24)22-14-25(28-23(27)29(3)32-25)20-12-18(7-8-21(20)31-22)17-6-4-5-16(11-17)15-26/h4-8,11-12,19,22H,9-10,13-14H2,1-3H3,(H2,27,28)/t19?,22-,25+/m1/s1
InChIKeyXQDBZHHQKFECMY-NWBNSPHESA-N
XLogP3.93
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The IUPAC name of 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (CID 58424713) is 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.
What is the SMILES notation for 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The canonical SMILES for 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is CN1O[C@]2(C[C@H](C3CCOC(C)(C)C3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The InChIKey is XQDBZHHQKFECMY-NWBNSPHESA-N. The full InChI is InChI=1S/C25H28N4O3/c1-24(2)13-19(9-10-30-24)22-14-25(28-23(27)29(3)32-25)20-12-18(7-8-21(20)31-22)17-6-4-5-16(11-17)15-26/h4-8,11-12,19,22H,9-10,13-14H2,1-3H3,(H2,27,28)/t19?,22-,25+/m1/s1.
What are the key properties of 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile has a molecular weight of 432.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is sourced from PubChem (CID 58424713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).