[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate

C45H53N9O4 — CID 91172238

About [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate

[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate (PubChem CID 91172238) has the molecular formula C45H53N9O4 and a molecular weight of 783.98 g/mol. Its IUPAC name is [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate
• PubChem CID: 91172238
• Molecular Formula: C45H53N9O4
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.42
• IUPAC Name: [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate
• SMILES: CCn1nc(-c2nc(-c3ccc(COC(=O)C4CCN(c5ccc(-c6noc(-c7nn(CC)c8c7CCC(C)(C)C8)n6)cc5)CC4)cc3)no2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C45H53N9O4/c1-7-53-35-25-44(3,4)21-17-33(35)37(48-53)41-46-39(50-57-41)29-11-9-28(10-12-29)27-56-43(55)31-19-23-52(24-20-31)32-15-13-30(14-16-32)40-47-42(58-51-40)38-34-18-22-45(5,6)26-36(34)54(8-2)49-38/h9-16,31H,7-8,17-27H2,1-6H3
• InChIKey: AZRKZBNMBGJMRC-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 143.02 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate?

The IUPAC name of [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate (CID 91172238) is [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate is CCn1nc(-c2nc(-c3ccc(COC(=O)C4CCN(c5ccc(-c6noc(-c7nn(CC)c8c7CCC(C)(C)C8)n6)cc5)CC4)cc3)no2)c2c1CC(C)(C)CC2.

What is the InChIKey of [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate?

The InChIKey is AZRKZBNMBGJMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O4/c1-7-53-35-25-44(3,4)21-17-33(35)37(48-53)41-46-39(50-57-41)29-11-9-28(10-12-29)27-56-43(55)31-19-23-52(24-20-31)32-15-13-30(14-16-32)40-47-42(58-51-40)38-34-18-22-45(5,6)26-36(34)54(8-2)49-38/h9-16,31H,7-8,17-27H2,1-6H3.

What are the key properties of [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate?

[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate has a molecular weight of 783.98 g/mol, XLogP of 8.54, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 91172238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).