[4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

C27H25N3O8 — CID 90450155

About [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate

[4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 90450155) has the molecular formula C27H25N3O8 and a molecular weight of 519.51 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• PubChem CID: 90450155
• Molecular Formula: C27H25N3O8
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.16
• IUPAC Name: [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
• SMILES: COc1ccc2cc(-c3nc(-c4ccc(CN5CCC(OC(=O)O)(OC(=O)O)CC5)cc4)no3)ccc2c1
• InChI: InChI=1S/C27H25N3O8/c1-35-22-9-8-19-14-21(7-6-20(19)15-22)24-28-23(29-38-24)18-4-2-17(3-5-18)16-30-12-10-27(11-13-30,36-25(31)32)37-26(33)34/h2-9,14-15H,10-13,16H2,1H3,(H,31,32)(H,33,34)
• InChIKey: GUOUQJGKXHAWPX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The IUPAC name of [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (CID 90450155) is [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

What is the SMILES notation for [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The canonical SMILES for [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is COc1ccc2cc(-c3nc(-c4ccc(CN5CCC(OC(=O)O)(OC(=O)O)CC5)cc4)no3)ccc2c1.

What is the InChIKey of [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

The InChIKey is GUOUQJGKXHAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O8/c1-35-22-9-8-19-14-21(7-6-20(19)15-22)24-28-23(29-38-24)18-4-2-17(3-5-18)16-30-12-10-27(11-13-30,36-25(31)32)37-26(33)34/h2-9,14-15H,10-13,16H2,1H3,(H,31,32)(H,33,34).

What are the key properties of [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?

[4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 519.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-carboxyoxy-1-[[4-[5-(6-methoxynaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 90450155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).