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

C45H73N5O5 — CID 153494241

IUPAC3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(N2CCC(O)(CN3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C45H73N5O5/c1-2-38(31-6-4-3-5-7-31)42(33-10-15-37(51)16-11-33)32-8-12-35(13-9-32)48-22-20-45(55,21-23-48)30-47-24-26-49(27-25-47)36-14-17-39-34(28-36)29-50(44(39)54)40-18-19-41(52)46-43(40)53/h31-37,39-40,51,55H,2-30H2,1H3,(H,46,52,53)/b42-38+
InChIKeyFZLCGVVCKGLWCF-WUHPQKATSA-N
MW764.11 g/mol
LogP5.26
Rot. Bonds9

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

3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494241) has the molecular formula C45H73N5O5 and a molecular weight of 764.11 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID153494241
Molecular FormulaC45H73N5O5
Molecular Weight764.11 g/mol
Exact Mass763.56
IUPAC Name3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(N2CCC(O)(CN3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C45H73N5O5/c1-2-38(31-6-4-3-5-7-31)42(33-10-15-37(51)16-11-33)32-8-12-35(13-9-32)48-22-20-45(55,21-23-48)30-47-24-26-49(27-25-47)36-14-17-39-34(28-36)29-50(44(39)54)40-18-19-41(52)46-43(40)53/h31-37,39-40,51,55H,2-30H2,1H3,(H,46,52,53)/b42-38+
InChIKeyFZLCGVVCKGLWCF-WUHPQKATSA-N
XLogP5.26
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.11
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-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-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]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-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494241) is 3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]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-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]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-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]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(N2CCC(O)(CN3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)CC2)CC1)C1CCCCC1.
What is the InChIKey of 3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FZLCGVVCKGLWCF-WUHPQKATSA-N. The full InChI is InChI=1S/C45H73N5O5/c1-2-38(31-6-4-3-5-7-31)42(33-10-15-37(51)16-11-33)32-8-12-35(13-9-32)48-22-20-45(55,21-23-48)30-47-24-26-49(27-25-47)36-14-17-39-34(28-36)29-50(44(39)54)40-18-19-41(52)46-43(40)53/h31-37,39-40,51,55H,2-30H2,1H3,(H,46,52,53)/b42-38+.
What are the key properties of 3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]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 764.11 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]-4-hydroxypiperidin-4-yl]methyl]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 153494241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).