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-carboxylic acid

C22H21N5O4 — CID 58146658

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-carboxylic acid
SMILESO=C(O)c1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1
InChIInChI=1S/C22H21N5O4/c28-19(29)18-25-20(31-26-18)22-6-10-4-11(7-22)16(12(5-10)8-22)27-17-13-2-1-3-14(13)23-9-15(17)24-21(27)30/h1-2,9-12,16H,3-8H2,(H,24,30)(H,28,29)
InChIKeyOFJGRRIRGOVFDE-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.69
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-carboxylic acid

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-carboxylic acid (PubChem CID 58146658) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 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-carboxylic acid.

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-carboxylic acid
PubChem CID58146658
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
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-carboxylic acid
SMILESO=C(O)c1noc(C23CC4CC(C2)C(n2c(=O)[nH]c5cnc6c(c52)C=CC6)C(C4)C3)n1
InChIInChI=1S/C22H21N5O4/c28-19(29)18-25-20(31-26-18)22-6-10-4-11(7-22)16(12(5-10)8-22)27-17-13-2-1-3-14(13)23-9-15(17)24-21(27)30/h1-2,9-12,16H,3-8H2,(H,24,30)(H,28,29)
InChIKeyOFJGRRIRGOVFDE-UHFFFAOYSA-N
XLogP2.69
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.69
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-carboxylic acid 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-carboxylic acid?
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-carboxylic acid (CID 58146658) 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-carboxylic acid.
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-carboxylic acid?
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-carboxylic acid is O=C(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-carboxylic acid?
The InChIKey is OFJGRRIRGOVFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-19(29)18-25-20(31-26-18)22-6-10-4-11(7-22)16(12(5-10)8-22)27-17-13-2-1-3-14(13)23-9-15(17)24-21(27)30/h1-2,9-12,16H,3-8H2,(H,24,30)(H,28,29).
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-carboxylic acid?
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-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.69, 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-carboxylic acid is sourced from PubChem (CID 58146658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).