methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate

C22H22N6O7 — CID 47075128

About methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate

methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate (PubChem CID 47075128) has the molecular formula C22H22N6O7 and a molecular weight of 482.45 g/mol. Its IUPAC name is methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
• PubChem CID: 47075128
• Molecular Formula: C22H22N6O7
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.15
• IUPAC Name: methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate
• SMILES: COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
• InChI: InChI=1S/C22H22N6O7/c1-14-3-5-15(6-4-14)21-23-19(35-24-21)13-25-7-9-26(10-8-25)20-17(22(29)34-2)11-16(27(30)31)12-18(20)28(32)33/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: CQPBYFRGZHTLKQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 157.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate?

The IUPAC name of methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate (CID 47075128) is methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate.

What is the SMILES notation for methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate?

The canonical SMILES for methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1.

What is the InChIKey of methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate?

The InChIKey is CQPBYFRGZHTLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O7/c1-14-3-5-15(6-4-14)21-23-19(35-24-21)13-25-7-9-26(10-8-25)20-17(22(29)34-2)11-16(27(30)31)12-18(20)28(32)33/h3-6,11-12H,7-10,13H2,1-2H3.

What are the key properties of methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate?

methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate has a molecular weight of 482.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3,5-dinitrobenzoate is sourced from PubChem (CID 47075128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).