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

C40H64N2O7 — CID 153494166

IUPAC3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(OCCOCCCOC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)CC1)C1CCCCC1
InChIInChI=1S/C40H64N2O7/c1-2-34(27-7-4-3-5-8-27)38(28-9-13-31(43)14-10-28)29-11-15-32(16-12-29)49-24-23-47-21-6-22-48-33-17-18-35-30(25-33)26-42(40(35)46)36-19-20-37(44)41-39(36)45/h27-33,35-36,43H,2-26H2,1H3,(H,41,44,45)/b38-34-
InChIKeyZJBDMANPKTZWGG-RXJYLVDRSA-N
MW684.96 g/mol
LogP6.26
Rot. Bonds14

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

3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494166) has the molecular formula C40H64N2O7 and a molecular weight of 684.96 g/mol. Its IUPAC name is 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID153494166
Molecular FormulaC40H64N2O7
Molecular Weight684.96 g/mol
Exact Mass684.47
IUPAC Name3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(OCCOCCCOC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)CC1)C1CCCCC1
InChIInChI=1S/C40H64N2O7/c1-2-34(27-7-4-3-5-8-27)38(28-9-13-31(43)14-10-28)29-11-15-32(16-12-29)49-24-23-47-21-6-22-48-33-17-18-35-30(25-33)26-42(40(35)46)36-19-20-37(44)41-39(36)45/h27-33,35-36,43H,2-26H2,1H3,(H,41,44,45)/b38-34-
InChIKeyZJBDMANPKTZWGG-RXJYLVDRSA-N
XLogP6.26
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.96
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494166) is 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-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-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-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(OCCOCCCOC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)CC1)C1CCCCC1.
What is the InChIKey of 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZJBDMANPKTZWGG-RXJYLVDRSA-N. The full InChI is InChI=1S/C40H64N2O7/c1-2-34(27-7-4-3-5-8-27)38(28-9-13-31(43)14-10-28)29-11-15-32(16-12-29)49-24-23-47-21-6-22-48-33-17-18-35-30(25-33)26-42(40(35)46)36-19-20-37(44)41-39(36)45/h27-33,35-36,43H,2-26H2,1H3,(H,41,44,45)/b38-34-.
What are the key properties of 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 684.96 g/mol, XLogP of 6.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153494166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).