10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one

C26H20N6O3 — CID 118796681

IUPAC10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one
SMILESCOc1ccc(-c2noc(Cn3cc(Cn4c5ccccc5c(=O)c5ccccc54)nn3)n2)cc1
InChIInChI=1S/C26H20N6O3/c1-34-19-12-10-17(11-13-19)26-27-24(35-29-26)16-31-14-18(28-30-31)15-32-22-8-4-2-6-20(22)25(33)21-7-3-5-9-23(21)32/h2-14H,15-16H2,1H3
InChIKeyDGUPPEMKMYNARL-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.90
Rot. Bonds6

About 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one

10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one (PubChem CID 118796681) has the molecular formula C26H20N6O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one.

Molecular Properties

Compound Name10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one
PubChem CID118796681
Molecular FormulaC26H20N6O3
Molecular Weight464.49 g/mol
Exact Mass464.16
IUPAC Name10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one
SMILESCOc1ccc(-c2noc(Cn3cc(Cn4c5ccccc5c(=O)c5ccccc54)nn3)n2)cc1
InChIInChI=1S/C26H20N6O3/c1-34-19-12-10-17(11-13-19)26-27-24(35-29-26)16-31-14-18(28-30-31)15-32-22-8-4-2-6-20(22)25(33)21-7-3-5-9-23(21)32/h2-14H,15-16H2,1H3
InChIKeyDGUPPEMKMYNARL-UHFFFAOYSA-N
XLogP3.90
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one?
The IUPAC name of 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one (CID 118796681) is 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one.
What is the SMILES notation for 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one?
The canonical SMILES for 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one is COc1ccc(-c2noc(Cn3cc(Cn4c5ccccc5c(=O)c5ccccc54)nn3)n2)cc1.
What is the InChIKey of 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one?
The InChIKey is DGUPPEMKMYNARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3/c1-34-19-12-10-17(11-13-19)26-27-24(35-29-26)16-31-14-18(28-30-31)15-32-22-8-4-2-6-20(22)25(33)21-7-3-5-9-23(21)32/h2-14H,15-16H2,1H3.
What are the key properties of 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one?
10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one has a molecular weight of 464.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methyl]acridin-9-one is sourced from PubChem (CID 118796681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).