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

C45H71N5O7 — CID 153494257

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

5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 153494257) has the molecular formula C45H71N5O7 and a molecular weight of 794.09 g/mol. Its IUPAC name is 5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 153494257
• Molecular Formula: C45H71N5O7
• Molecular Weight: 794.09 g/mol
• Exact Mass: 793.54
• IUPAC Name: 5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-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(OCCN2CC(COC3CNC(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CN3)C2)CC1)C1CCCCC1
• InChI: InChI=1S/C45H71N5O7/c1-2-35(29-6-4-3-5-7-29)42(30-8-13-33(51)14-9-30)31-10-15-34(16-11-31)56-21-20-49-25-28(26-49)27-57-41-24-46-38(23-47-41)32-12-17-36-37(22-32)45(55)50(44(36)54)39-18-19-40(52)48-43(39)53/h28-34,36-39,41,46-47,51H,2-27H2,1H3,(H,48,52,53)/b42-35-
• InChIKey: CBBWSGYRDKXGHH-LLRJKHIDSA-N
• XLogP: 4.44
• TPSA: 149.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.09
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 153494257) is 5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

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

The canonical SMILES for 5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-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(OCCN2CC(COC3CNC(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CN3)C2)CC1)C1CCCCC1.

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

The InChIKey is CBBWSGYRDKXGHH-LLRJKHIDSA-N. The full InChI is InChI=1S/C45H71N5O7/c1-2-35(29-6-4-3-5-7-29)42(30-8-13-33(51)14-9-30)31-10-15-34(16-11-31)56-21-20-49-25-28(26-49)27-57-41-24-46-38(23-47-41)32-12-17-36-37(22-32)45(55)50(44(36)54)39-18-19-40(52)48-43(39)53/h28-34,36-39,41,46-47,51H,2-27H2,1H3,(H,48,52,53)/b42-35-.

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

5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 794.09 g/mol, XLogP of 4.44, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 153494257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).