[1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

C26H28ClN3O4 — CID 118020805

About [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

[1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (PubChem CID 118020805) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
• PubChem CID: 118020805
• Molecular Formula: C26H28ClN3O4
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.18
• IUPAC Name: [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
• SMILES: CC(C)(CC1(c2ccc(Cl)cc2)CC1)c1nc(-c2ccc(CN3CC(OC(=O)O)C3)cc2)no1
• InChI: InChI=1S/C26H28ClN3O4/c1-25(2,16-26(11-12-26)19-7-9-20(27)10-8-19)23-28-22(29-34-23)18-5-3-17(4-6-18)13-30-14-21(15-30)33-24(31)32/h3-10,21H,11-16H2,1-2H3,(H,31,32)
• InChIKey: SGMQUKBKVJAOHP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

The IUPAC name of [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (CID 118020805) is [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

The canonical SMILES for [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is CC(C)(CC1(c2ccc(Cl)cc2)CC1)c1nc(-c2ccc(CN3CC(OC(=O)O)C3)cc2)no1.

What is the InChIKey of [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

The InChIKey is SGMQUKBKVJAOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-25(2,16-26(11-12-26)19-7-9-20(27)10-8-19)23-28-22(29-34-23)18-5-3-17(4-6-18)13-30-14-21(15-30)33-24(31)32/h3-10,21H,11-16H2,1-2H3,(H,31,32).

What are the key properties of [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

[1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 481.98 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 118020805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).