5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide

C22H22N6O3 — CID 58146895

IUPAC5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1
InChIInChI=1S/C22H22N6O3/c23-18(29)19-26-20(31-27-19)22-6-10-4-11(7-22)16(12(5-10)8-22)28-17-13-2-1-3-14(13)24-9-15(17)25-21(28)30/h1-2,9-12,16H,3-8H2,(H2,23,29)(H,25,30)
InChIKeyRURSEGMIUYACOF-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.09
Rot. Bonds3

About 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide

5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 58146895) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID58146895
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1
InChIInChI=1S/C22H22N6O3/c23-18(29)19-26-20(31-27-19)22-6-10-4-11(7-22)16(12(5-10)8-22)28-17-13-2-1-3-14(13)24-9-15(17)25-21(28)30/h1-2,9-12,16H,3-8H2,(H2,23,29)(H,25,30)
InChIKeyRURSEGMIUYACOF-UHFFFAOYSA-N
XLogP2.09
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide (CID 58146895) is 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide is NC(=O)c1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1.
What is the InChIKey of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is RURSEGMIUYACOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-18(29)19-26-20(31-27-19)22-6-10-4-11(7-22)16(12(5-10)8-22)28-17-13-2-1-3-14(13)24-9-15(17)25-21(28)30/h1-2,9-12,16H,3-8H2,(H2,23,29)(H,25,30).
What are the key properties of 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide?
5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-oxo-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)-1-adamantyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 58146895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).