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

C26H30N4O3 — CID 58424742

IUPAC3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC(C3CCOC(C)(C)C3)O2)N=C(N)N(C)O1
InChIInChI=1S/C26H30N4O3/c1-16-5-6-17(15-27)11-20(16)18-7-8-22-21(12-18)26(29-24(28)30(4)33-26)14-23(32-22)19-9-10-31-25(2,3)13-19/h5-8,11-12,19,23H,9-10,13-14H2,1-4H3,(H2,28,29)
InChIKeyUDUOFCZVKCYINK-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.23
Rot. Bonds2

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

3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile (PubChem CID 58424742) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile
PubChem CID58424742
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC(C3CCOC(C)(C)C3)O2)N=C(N)N(C)O1
InChIInChI=1S/C26H30N4O3/c1-16-5-6-17(15-27)11-20(16)18-7-8-22-21(12-18)26(29-24(28)30(4)33-26)14-23(32-22)19-9-10-31-25(2,3)13-19/h5-8,11-12,19,23H,9-10,13-14H2,1-4H3,(H2,28,29)
InChIKeyUDUOFCZVKCYINK-UHFFFAOYSA-N
XLogP4.23
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.23
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'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile (CID 58424742) is 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC(C3CCOC(C)(C)C3)O2)N=C(N)N(C)O1.
What is the InChIKey of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile?
The InChIKey is UDUOFCZVKCYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-16-5-6-17(15-27)11-20(16)18-7-8-22-21(12-18)26(29-24(28)30(4)33-26)14-23(32-22)19-9-10-31-25(2,3)13-19/h5-8,11-12,19,23H,9-10,13-14H2,1-4H3,(H2,28,29).
What are the key properties of 3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile?
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile has a molecular weight of 446.55 g/mol, XLogP of 4.23, 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'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile is sourced from PubChem (CID 58424742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).