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

C45H71N3O6 — CID 148762193

About 5-[4-[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-yl]butyl]-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]butyl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 148762193) has the molecular formula C45H71N3O6 and a molecular weight of 750.08 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]butyl]-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]butyl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 148762193
• Molecular Formula: C45H71N3O6
• Molecular Weight: 750.08 g/mol
• Exact Mass: 749.53
• IUPAC Name: 5-[4-[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-yl]butyl]-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(CCCCC3CCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4C3)C2)CC1)C1CCCCC1
• InChI: InChI=1S/C45H71N3O6/c1-2-37(32-10-4-3-5-11-32)42(33-13-17-35(49)18-14-33)34-15-19-36(20-16-34)54-27-26-47-25-24-31(29-47)9-7-6-8-30-12-21-38-39(28-30)45(53)48(44(38)52)40-22-23-41(50)46-43(40)51/h30-36,38-40,49H,2-29H2,1H3,(H,46,50,51)/b42-37-
• InChIKey: LBPXUQROTPUSEP-POTMTVGHSA-N
• XLogP: 7.49
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.08
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]butyl]-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]butyl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 148762193) is 5-[4-[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-yl]butyl]-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]butyl]-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]butyl]-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(CCCCC3CCC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C4C3)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]butyl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is LBPXUQROTPUSEP-POTMTVGHSA-N. The full InChI is InChI=1S/C45H71N3O6/c1-2-37(32-10-4-3-5-11-32)42(33-13-17-35(49)18-14-33)34-15-19-36(20-16-34)54-27-26-47-25-24-31(29-47)9-7-6-8-30-12-21-38-39(28-30)45(53)48(44(38)52)40-22-23-41(50)46-43(40)51/h30-36,38-40,49H,2-29H2,1H3,(H,46,50,51)/b42-37-.

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]butyl]-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]butyl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 750.08 g/mol, XLogP of 7.49, 14 rotatable bonds, 2 hydrogen bond donors, and 7 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]butyl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 148762193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).