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

C44H71ClN4O5 — CID 153494260

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

3-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494260) has the molecular formula C44H71ClN4O5 and a molecular weight of 771.53 g/mol. Its IUPAC name is 3-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153494260
• Molecular Formula: C44H71ClN4O5
• Molecular Weight: 771.53 g/mol
• Exact Mass: 770.51
• IUPAC Name: 3-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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(OCCCCCN2CCN(C3CC(Cl)C4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2)CC1)C1CCCCC1
• InChI: InChI=1S/C44H71ClN4O5/c1-2-37(30-9-5-3-6-10-30)41(31-11-15-35(50)16-12-31)32-13-17-36(18-14-32)54-26-8-4-7-21-47-22-24-48(25-23-47)34-27-33-29-49(44(53)42(33)38(45)28-34)39-19-20-40(51)46-43(39)52/h30-36,38-39,42,50H,2-29H2,1H3,(H,46,51,52)/b41-37-
• InChIKey: PGSCJCMQQWRVCR-PEBWWBBQSA-N
• XLogP: 6.84
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.53
LogP ≤ 5	6.84
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': 'alkyl_halide', '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 3-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494260) is 3-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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(OCCCCCN2CCN(C3CC(Cl)C4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2)CC1)C1CCCCC1.

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

The InChIKey is PGSCJCMQQWRVCR-PEBWWBBQSA-N. The full InChI is InChI=1S/C44H71ClN4O5/c1-2-37(30-9-5-3-6-10-30)41(31-11-15-35(50)16-12-31)32-13-17-36(18-14-32)54-26-8-4-7-21-47-22-24-48(25-23-47)34-27-33-29-49(44(53)42(33)38(45)28-34)39-19-20-40(51)46-43(39)52/h30-36,38-39,42,50H,2-29H2,1H3,(H,46,51,52)/b41-37-.

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

3-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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 771.53 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]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 153494260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).