[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate

C23H24N4O7 — CID 55391400

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)c(OC)c1
InChIInChI=1S/C23H24N4O7/c1-31-16-7-8-17(20(13-16)32-2)22-24-21(34-25-22)14-33-23(28)15-9-11-26(12-10-15)18-5-3-4-6-19(18)27(29)30/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyHQCDGFCPSJGCQA-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.62
Rot. Bonds8

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 55391400) has the molecular formula C23H24N4O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID55391400
Molecular FormulaC23H24N4O7
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)c(OC)c1
InChIInChI=1S/C23H24N4O7/c1-31-16-7-8-17(20(13-16)32-2)22-24-21(34-25-22)14-33-23(28)15-9-11-26(12-10-15)18-5-3-4-6-19(18)27(29)30/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyHQCDGFCPSJGCQA-UHFFFAOYSA-N
XLogP3.62
TPSA130.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 45355885
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 55975173
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 55392679
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 99994996
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 7782035
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl thiophene-2-carboxylate
CID 9417998
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzothiophene-2-carboxylate
CID 8835258

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 55391400) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate is COc1ccc(-c2noc(COC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is HQCDGFCPSJGCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7/c1-31-16-7-8-17(20(13-16)32-2)22-24-21(34-25-22)14-33-23(28)15-9-11-26(12-10-15)18-5-3-4-6-19(18)27(29)30/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 55391400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).