3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione

C46H75N5O6 — CID 153494331

About 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494331) has the molecular formula C46H75N5O6 and a molecular weight of 794.13 g/mol. Its IUPAC name is 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153494331
• Molecular Formula: C46H75N5O6
• Molecular Weight: 794.13 g/mol
• Exact Mass: 793.57
• IUPAC Name: 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC/C(=C(\C1CCC(O)CC1)C1CCC(OC2CCC(N3CCN(CCOC4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)CN2)CC1)C1CCCCC1
• InChI: InChI=1S/C46H75N5O6/c1-2-39(31-6-4-3-5-7-31)44(32-8-13-36(52)14-9-32)33-10-15-37(16-11-33)57-43-21-12-35(29-47-43)50-24-22-49(23-25-50)26-27-56-38-17-18-40-34(28-38)30-51(46(40)55)41-19-20-42(53)48-45(41)54/h31-38,40-41,43,47,52H,2-30H2,1H3,(H,48,53,54)/b44-39-
• InChIKey: KOHTYJSHWLKXAN-MLQFJZEUSA-N
• XLogP: 5.54
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.13
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494331) is 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione is CC/C(=C(\C1CCC(O)CC1)C1CCC(OC2CCC(N3CCN(CCOC4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)CN2)CC1)C1CCCCC1.

What is the InChIKey of 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KOHTYJSHWLKXAN-MLQFJZEUSA-N. The full InChI is InChI=1S/C46H75N5O6/c1-2-39(31-6-4-3-5-7-31)44(32-8-13-36(52)14-9-32)33-10-15-37(16-11-33)57-43-21-12-35(29-47-43)50-24-22-49(23-25-50)26-27-56-38-17-18-40-34(28-38)30-51(46(40)55)41-19-20-42(53)48-45(41)54/h31-38,40-41,43,47,52H,2-30H2,1H3,(H,48,53,54)/b44-39-.

What are the key properties of 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 794.13 g/mol, XLogP of 5.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153494331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).