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

C28H25N3O7 — CID 90450361

IUPAC[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)CC1
InChIInChI=1S/C28H25N3O7/c32-26(33)36-28(37-27(34)35)14-16-31(17-15-28)18-19-6-8-22(9-7-19)24-29-25(38-30-24)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,32,33)(H,34,35)
InChIKeyXKDCVLMNCGWINB-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.75
Rot. Bonds7

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

[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (PubChem CID 90450361) has the molecular formula C28H25N3O7 and a molecular weight of 515.52 g/mol. Its IUPAC name is [4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
PubChem CID90450361
Molecular FormulaC28H25N3O7
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
SMILESO=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)CC1
InChIInChI=1S/C28H25N3O7/c32-26(33)36-28(37-27(34)35)14-16-31(17-15-28)18-19-6-8-22(9-7-19)24-29-25(38-30-24)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,32,33)(H,34,35)
InChIKeyXKDCVLMNCGWINB-UHFFFAOYSA-N
XLogP5.75
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
The IUPAC name of [4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate (CID 90450361) is [4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-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-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
The canonical SMILES for [4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is O=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5ccccc5)cc4)n3)cc2)CC1.
What is the InChIKey of [4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
The InChIKey is XKDCVLMNCGWINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O7/c32-26(33)36-28(37-27(34)35)14-16-31(17-15-28)18-19-6-8-22(9-7-19)24-29-25(38-30-24)23-12-10-21(11-13-23)20-4-2-1-3-5-20/h1-13H,14-18H2,(H,32,33)(H,34,35).
What are the key properties of [4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate?
[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate has a molecular weight of 515.52 g/mol, XLogP of 5.75, 7 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-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate is sourced from PubChem (CID 90450361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).