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

C27H24N4O3 — CID 58424834

IUPAC3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1O[C@@]2(C[C@@H](C3CCOc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C27H24N4O3/c1-31-26(29)30-27(34-31)15-25(21-11-12-32-23-8-3-2-7-20(21)23)33-24-10-9-19(14-22(24)27)18-6-4-5-17(13-18)16-28/h2-10,13-14,21,25H,11-12,15H2,1H3,(H2,29,30)/t21?,25-,27+/m0/s1
InChIKeyCXBFBUCOWWLHDD-DCRAVRKTSA-N
MW452.51 g/mol
LogP4.29
Rot. Bonds2

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

3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (PubChem CID 58424834) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
PubChem CID58424834
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCN1O[C@@]2(C[C@@H](C3CCOc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C27H24N4O3/c1-31-26(29)30-27(34-31)15-25(21-11-12-32-23-8-3-2-7-20(21)23)33-24-10-9-19(14-22(24)27)18-6-4-5-17(13-18)16-28/h2-10,13-14,21,25H,11-12,15H2,1H3,(H2,29,30)/t21?,25-,27+/m0/s1
InChIKeyCXBFBUCOWWLHDD-DCRAVRKTSA-N
XLogP4.29
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The IUPAC name of 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (CID 58424834) is 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.
What is the SMILES notation for 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The canonical SMILES for 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is CN1O[C@@]2(C[C@@H](C3CCOc4ccccc43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The InChIKey is CXBFBUCOWWLHDD-DCRAVRKTSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-31-26(29)30-27(34-31)15-25(21-11-12-32-23-8-3-2-7-20(21)23)33-24-10-9-19(14-22(24)27)18-6-4-5-17(13-18)16-28/h2-10,13-14,21,25H,11-12,15H2,1H3,(H2,29,30)/t21?,25-,27+/m0/s1.
What are the key properties of 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile has a molecular weight of 452.51 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is sourced from PubChem (CID 58424834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).