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

C46H73N5O6 — CID 153494328

About 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-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]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 153494328) has the molecular formula C46H73N5O6 and a molecular weight of 792.12 g/mol. Its IUPAC name is 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-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]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 153494328
• Molecular Formula: C46H73N5O6
• Molecular Weight: 792.12 g/mol
• Exact Mass: 791.56
• IUPAC Name: 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-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)C2)CC1)C1CCCCC1
• InChI: InChI=1S/C46H73N5O6/c1-2-38(32-6-4-3-5-7-32)43(33-8-13-36(52)14-9-33)34-10-15-37(16-11-34)57-27-26-48-21-20-31(29-48)30-49-22-24-50(25-23-49)35-12-17-39-40(28-35)46(56)51(45(39)55)41-18-19-42(53)47-44(41)54/h31-37,39-41,52H,2-30H2,1H3,(H,47,53,54)/b43-38-
• InChIKey: ODCXSDYQXQOUMA-AVRJXOLHSA-N
• XLogP: 5.30
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.12
LogP ≤ 5	5.30
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]pyrrolidin-3-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]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 153494328) is 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-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]pyrrolidin-3-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]pyrrolidin-3-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)C2)CC1)C1CCCCC1.

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

The InChIKey is ODCXSDYQXQOUMA-AVRJXOLHSA-N. The full InChI is InChI=1S/C46H73N5O6/c1-2-38(32-6-4-3-5-7-32)43(33-8-13-36(52)14-9-33)34-10-15-37(16-11-34)57-27-26-48-21-20-31(29-48)30-49-22-24-50(25-23-49)35-12-17-39-40(28-35)46(56)51(45(39)55)41-18-19-42(53)47-44(41)54/h31-37,39-41,52H,2-30H2,1H3,(H,47,53,54)/b43-38-.

What are the key properties of 5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-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]pyrrolidin-3-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 792.12 g/mol, XLogP of 5.30, 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]pyrrolidin-3-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 153494328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).