6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C23H19N5O2 — CID 58423824

IUPAC6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4cccnc4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C23H19N5O2/c1-25-18-7-3-5-15(11-18)16-8-9-20-19(12-16)23(27-22(24)28(2)30-23)13-21(29-20)17-6-4-10-26-14-17/h3-12,14,21H,13H2,2H3,(H2,24,27)
InChIKeyWCNWSAWDXGGNTH-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.17
Rot. Bonds2

About 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58423824) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58423824
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4cccnc4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C23H19N5O2/c1-25-18-7-3-5-15(11-18)16-8-9-20-19(12-16)23(27-22(24)28(2)30-23)13-21(29-20)17-6-4-10-26-14-17/h3-12,14,21H,13H2,2H3,(H2,24,27)
InChIKeyWCNWSAWDXGGNTH-UHFFFAOYSA-N
XLogP4.17
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58423824) is 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4cccnc4)O3)N=C(N)N(C)O2)c1.
What is the InChIKey of 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is WCNWSAWDXGGNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-25-18-7-3-5-15(11-18)16-8-9-20-19(12-16)23(27-22(24)28(2)30-23)13-21(29-20)17-6-4-10-26-14-17/h3-12,14,21H,13H2,2H3,(H2,24,27).
What are the key properties of 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 397.44 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58423824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).