[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

C26H29N3O7 — CID 90450339

About [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 90450339) has the molecular formula C26H29N3O7 and a molecular weight of 495.53 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• PubChem CID: 90450339
• Molecular Formula: C26H29N3O7
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• SMILES: CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(OC(=O)O)(OC(=O)O)CC4)cc3)no2)cc1
• InChI: InChI=1S/C26H29N3O7/c1-17(2)15-18-3-9-21(10-4-18)23-27-22(28-36-23)20-7-5-19(6-8-20)16-29-13-11-26(12-14-29,34-24(30)31)35-25(32)33/h3-10,17H,11-16H2,1-2H3,(H,30,31)(H,32,33)
• InChIKey: KSTQVNMKTHTPQP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The IUPAC name of [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (CID 90450339) is [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

What is the SMILES notation for [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The canonical SMILES for [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CCC(OC(=O)O)(OC(=O)O)CC4)cc3)no2)cc1.

What is the InChIKey of [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The InChIKey is KSTQVNMKTHTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7/c1-17(2)15-18-3-9-21(10-4-18)23-27-22(28-36-23)20-7-5-19(6-8-20)16-29-13-11-26(12-14-29,34-24(30)31)35-25(32)33/h3-10,17H,11-16H2,1-2H3,(H,30,31)(H,32,33).

What are the key properties of [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 495.53 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 90450339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).