2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole

C26H26N6O — CID 66776841

IUPAC2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole
SMILESCC12CCC(C)(CC1)N2Cc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1
InChIInChI=1S/C26H26N6O/c1-25-7-9-26(2,10-8-25)32(25)15-23-30-31-24(33-23)19-12-16(13-22-20(19)14-28-29-22)17-4-3-5-21-18(17)6-11-27-21/h3-6,11-14,27H,7-10,15H2,1-2H3,(H,28,29)
InChIKeyHWEXIOBJVGUZJA-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.67
Rot. Bonds4

About 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole

2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole (PubChem CID 66776841) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole
PubChem CID66776841
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole
SMILESCC12CCC(C)(CC1)N2Cc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1
InChIInChI=1S/C26H26N6O/c1-25-7-9-26(2,10-8-25)32(25)15-23-30-31-24(33-23)19-12-16(13-22-20(19)14-28-29-22)17-4-3-5-21-18(17)6-11-27-21/h3-6,11-14,27H,7-10,15H2,1-2H3,(H,28,29)
InChIKeyHWEXIOBJVGUZJA-UHFFFAOYSA-N
XLogP5.67
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole (CID 66776841) is 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole is CC12CCC(C)(CC1)N2Cc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1.
What is the InChIKey of 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is HWEXIOBJVGUZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-25-7-9-26(2,10-8-25)32(25)15-23-30-31-24(33-23)19-12-16(13-22-20(19)14-28-29-22)17-4-3-5-21-18(17)6-11-27-21/h3-6,11-14,27H,7-10,15H2,1-2H3,(H,28,29).
What are the key properties of 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole?
2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 438.54 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethyl-7-azabicyclo[2.2.1]heptan-7-yl)methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 66776841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).