5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C47H75N5O6 — CID 153494206

About 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 153494206) has the molecular formula C47H75N5O6 and a molecular weight of 806.15 g/mol. Its IUPAC name is 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 153494206
• Molecular Formula: C47H75N5O6
• Molecular Weight: 806.15 g/mol
• Exact Mass: 805.57
• IUPAC Name: 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: CC/C(=C(\C1CCC(O)CC1)C1CCC(OCCN2CCC(CN3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CC3)CC2)CC1)C1CCCCC1
• InChI: InChI=1S/C47H75N5O6/c1-2-39(33-6-4-3-5-7-33)44(34-8-13-37(53)14-9-34)35-10-15-38(16-11-35)58-29-28-49-22-20-32(21-23-49)31-50-24-26-51(27-25-50)36-12-17-40-41(30-36)47(57)52(46(40)56)42-18-19-43(54)48-45(42)55/h32-38,40-42,53H,2-31H2,1H3,(H,48,54,55)/b44-39-
• InChIKey: RKDQHWHXNAACQH-MLQFJZEUSA-N
• XLogP: 5.69
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.15
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 153494206) is 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC/C(=C(\C1CCC(O)CC1)C1CCC(OCCN2CCC(CN3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CC3)CC2)CC1)C1CCCCC1.

What is the InChIKey of 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is RKDQHWHXNAACQH-MLQFJZEUSA-N. The full InChI is InChI=1S/C47H75N5O6/c1-2-39(33-6-4-3-5-7-33)44(34-8-13-37(53)14-9-34)35-10-15-38(16-11-35)58-29-28-49-22-20-32(21-23-49)31-50-24-26-51(27-25-50)36-12-17-40-41(30-36)47(57)52(46(40)56)42-18-19-43(54)48-45(42)55/h32-38,40-42,53H,2-31H2,1H3,(H,48,54,55)/b44-39-.

What are the key properties of 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 806.15 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 153494206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).