1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione

C36H44N4O5 — CID 21063973

About 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione

1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione (PubChem CID 21063973) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione.

Molecular Properties

• Compound Name: 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione
• PubChem CID: 21063973
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione
• SMILES: CC(=O)CCC(C(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1/C=C/c1ccccc1
• InChI: InChI=1S/C36H44N4O5/c1-26(41)17-19-31(34(42)38-23-21-37(22-24-38)29-15-9-4-10-16-29)39-30(20-18-27-11-5-2-6-12-27)33(35(39)43)40-32(25-45-36(40)44)28-13-7-3-8-14-28/h2-3,5-8,11-14,18,20,29-33H,4,9-10,15-17,19,21-25H2,1H3/b20-18+
• InChIKey: JMELPXGKECUZNR-CZIZESTLSA-N
• XLogP: 4.69
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione?

The IUPAC name of 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione (CID 21063973) is 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione.

What is the SMILES notation for 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione?

The canonical SMILES for 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione is CC(=O)CCC(C(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1/C=C/c1ccccc1.

What is the InChIKey of 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione?

The InChIKey is JMELPXGKECUZNR-CZIZESTLSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-26(41)17-19-31(34(42)38-23-21-37(22-24-38)29-15-9-4-10-16-29)39-30(20-18-27-11-5-2-6-12-27)33(35(39)43)40-32(25-45-36(40)44)28-13-7-3-8-14-28/h2-3,5-8,11-14,18,20,29-33H,4,9-10,15-17,19,21-25H2,1H3/b20-18+.

What are the key properties of 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione?

1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione has a molecular weight of 612.77 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexylpiperazin-1-yl)-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]hexane-1,5-dione is sourced from PubChem (CID 21063973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).