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

C44H70F2N4O5 — CID 153494198

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

3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494198) has the molecular formula C44H70F2N4O5 and a molecular weight of 773.06 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153494198
• Molecular Formula: C44H70F2N4O5
• Molecular Weight: 773.06 g/mol
• Exact Mass: 772.53
• IUPAC Name: 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-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(OCC(F)(F)CCCN2CCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2)CC1)C1CCCCC1
• InChI: InChI=1S/C44H70F2N4O5/c1-2-37(30-7-4-3-5-8-30)41(31-9-14-35(51)15-10-31)32-11-16-36(17-12-32)55-29-44(45,46)21-6-22-48-23-25-49(26-24-48)34-13-18-38-33(27-34)28-50(43(38)54)39-19-20-40(52)47-42(39)53/h30-36,38-39,51H,2-29H2,1H3,(H,47,52,53)/b41-37-
• InChIKey: KLSCYLNJIZSBSH-PEBWWBBQSA-N
• XLogP: 6.87
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.06
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494198) is 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-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-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-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(OCC(F)(F)CCCN2CCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2)CC1)C1CCCCC1.

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

The InChIKey is KLSCYLNJIZSBSH-PEBWWBBQSA-N. The full InChI is InChI=1S/C44H70F2N4O5/c1-2-37(30-7-4-3-5-8-30)41(31-9-14-35(51)15-10-31)32-11-16-36(17-12-32)55-29-44(45,46)21-6-22-48-23-25-49(26-24-48)34-13-18-38-33(27-34)28-50(43(38)54)39-19-20-40(52)47-42(39)53/h30-36,38-39,51H,2-29H2,1H3,(H,47,52,53)/b41-37-.

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

3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 773.06 g/mol, XLogP of 6.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxy-4,4-difluoropentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153494198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).