5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione

C18H17ClN6O4 — CID 166011867

IUPAC5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione
SMILESCn1c(=O)n(C)c2c(=O)n(Cc3nc(C[C@H](O)c4ccc(Cl)cc4)no3)ncc21
InChIInChI=1S/C18H17ClN6O4/c1-23-12-8-20-25(17(27)16(12)24(2)18(23)28)9-15-21-14(22-29-15)7-13(26)10-3-5-11(19)6-4-10/h3-6,8,13,26H,7,9H2,1-2H3/t13-/m0/s1
InChIKeyDBLLWTUFNVMUDR-ZDUSSCGKSA-N
MW416.83 g/mol
LogP0.79
Rot. Bonds5

About 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione

5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione (PubChem CID 166011867) has the molecular formula C18H17ClN6O4 and a molecular weight of 416.83 g/mol. Its IUPAC name is 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione
PubChem CID166011867
Molecular FormulaC18H17ClN6O4
Molecular Weight416.83 g/mol
Exact Mass416.10
IUPAC Name5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione
SMILESCn1c(=O)n(C)c2c(=O)n(Cc3nc(C[C@H](O)c4ccc(Cl)cc4)no3)ncc21
InChIInChI=1S/C18H17ClN6O4/c1-23-12-8-20-25(17(27)16(12)24(2)18(23)28)9-15-21-14(22-29-15)7-13(26)10-3-5-11(19)6-4-10/h3-6,8,13,26H,7,9H2,1-2H3/t13-/m0/s1
InChIKeyDBLLWTUFNVMUDR-ZDUSSCGKSA-N
XLogP0.79
TPSA120.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione?
The IUPAC name of 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione (CID 166011867) is 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione.
What is the SMILES notation for 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione?
The canonical SMILES for 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione is Cn1c(=O)n(C)c2c(=O)n(Cc3nc(C[C@H](O)c4ccc(Cl)cc4)no3)ncc21.
What is the InChIKey of 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione?
The InChIKey is DBLLWTUFNVMUDR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17ClN6O4/c1-23-12-8-20-25(17(27)16(12)24(2)18(23)28)9-15-21-14(22-29-15)7-13(26)10-3-5-11(19)6-4-10/h3-6,8,13,26H,7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione?
5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione has a molecular weight of 416.83 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione is sourced from PubChem (CID 166011867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).