6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C25H26N4O3 — CID 58424754

About 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58424754) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

• Compound Name: 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
• PubChem CID: 58424754
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(C45CCC(CC4)OC5)O3)N=C(N)N(C)O2)c1
• InChI: InChI=1S/C25H26N4O3/c1-27-18-5-3-4-16(12-18)17-6-7-21-20(13-17)25(28-23(26)29(2)32-25)14-22(31-21)24-10-8-19(9-11-24)30-15-24/h3-7,12-13,19,22H,8-11,14-15H2,2H3,(H2,26,28)
• InChIKey: KTDOGUGHVHMFKO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 73.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

The IUPAC name of 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58424754) is 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

What is the SMILES notation for 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

The canonical SMILES for 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(C45CCC(CC4)OC5)O3)N=C(N)N(C)O2)c1.

What is the InChIKey of 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

The InChIKey is KTDOGUGHVHMFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-27-18-5-3-4-16(12-18)17-6-7-21-20(13-17)25(28-23(26)29(2)32-25)14-22(31-21)24-10-8-19(9-11-24)30-15-24/h3-7,12-13,19,22H,8-11,14-15H2,2H3,(H2,26,28).

What are the key properties of 6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?

6'-(3-isocyanophenyl)-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 430.51 g/mol, XLogP of 4.36, 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'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58424754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).