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

C46H76N4O5 — CID 153494310

IUPAC3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-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(OCCCCCN2CC(C)N(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2C)CC1)C1CCCCC1
InChIInChI=1S/C46H76N4O5/c1-4-40(33-11-7-5-8-12-33)44(34-13-18-38(51)19-14-34)35-15-20-39(21-16-35)55-26-10-6-9-25-48-28-32(3)49(29-31(48)2)37-17-22-41-36(27-37)30-50(46(41)54)42-23-24-43(52)47-45(42)53/h31-39,41-42,51H,4-30H2,1-3H3,(H,47,52,53)/b44-40-
InChIKeyDBHVDPPZZDRZNW-ZJWNILRBSA-N
MW765.14 g/mol
LogP7.40
Rot. Bonds13

About 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-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]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494310) has the molecular formula C46H76N4O5 and a molecular weight of 765.14 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-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-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID153494310
Molecular FormulaC46H76N4O5
Molecular Weight765.14 g/mol
Exact Mass764.58
IUPAC Name3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-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(OCCCCCN2CC(C)N(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2C)CC1)C1CCCCC1
InChIInChI=1S/C46H76N4O5/c1-4-40(33-11-7-5-8-12-33)44(34-13-18-38(51)19-14-34)35-15-20-39(21-16-35)55-26-10-6-9-25-48-28-32(3)49(29-31(48)2)37-17-22-41-36(27-37)30-50(46(41)54)42-23-24-43(52)47-45(42)53/h31-39,41-42,51H,4-30H2,1-3H3,(H,47,52,53)/b44-40-
InChIKeyDBHVDPPZZDRZNW-ZJWNILRBSA-N
XLogP7.40
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.14
LogP ≤ 57.40
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-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[4-[4-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxybutyl]-1,4-diazepan-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153494203
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
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
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
3-[6-[2-[4-[6-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypiperidin-3-yl]piperazin-1-yl]ethoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153494331
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
3-[6-[2-[4-[[1-[4-[(E)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146702068
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
5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 153494206
5-[4-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 153494328
5-[5-[[1-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethyl]azetidin-3-yl]methoxy]piperazin-2-yl]-2-(2,6-dioxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 153494257
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]cyclohexanesulfonamide
CID 164938668

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-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]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494310) is 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-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]oxypentyl]-2,5-dimethylpiperazin-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]oxypentyl]-2,5-dimethylpiperazin-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(OCCCCCN2CC(C)N(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2C)CC1)C1CCCCC1.
What is the InChIKey of 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DBHVDPPZZDRZNW-ZJWNILRBSA-N. The full InChI is InChI=1S/C46H76N4O5/c1-4-40(33-11-7-5-8-12-33)44(34-13-18-38(51)19-14-34)35-15-20-39(21-16-35)55-26-10-6-9-25-48-28-32(3)49(29-31(48)2)37-17-22-41-36(27-37)30-50(46(41)54)42-23-24-43(52)47-45(42)53/h31-39,41-42,51H,4-30H2,1-3H3,(H,47,52,53)/b44-40-.
What are the key properties of 3-[6-[4-[5-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxypentyl]-2,5-dimethylpiperazin-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]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 765.14 g/mol, XLogP of 7.40, 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]oxypentyl]-2,5-dimethylpiperazin-1-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153494310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).