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

C44H72N4O5 — CID 153494203

IUPAC3-[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
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(OCCCCN2CCCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C44H72N4O5/c1-2-38(31-9-4-3-5-10-31)42(32-11-16-36(49)17-12-32)33-13-18-37(19-14-33)53-28-7-6-23-46-24-8-25-47(27-26-46)35-15-20-39-34(29-35)30-48(44(39)52)40-21-22-41(50)45-43(40)51/h31-37,39-40,49H,2-30H2,1H3,(H,45,50,51)/b42-38-
InChIKeyBQKJZXZXRXJUDE-CWAJCWQHSA-N
MW737.08 g/mol
LogP6.62
Rot. Bonds12

About 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

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 (PubChem CID 153494203) has the molecular formula C44H72N4O5 and a molecular weight of 737.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID153494203
Molecular FormulaC44H72N4O5
Molecular Weight737.08 g/mol
Exact Mass736.55
IUPAC Name3-[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
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(OCCCCN2CCCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2)CC1)C1CCCCC1
InChIInChI=1S/C44H72N4O5/c1-2-38(31-9-4-3-5-10-31)42(32-11-16-36(49)17-12-32)33-13-18-37(19-14-33)53-28-7-6-23-46-24-8-25-47(27-26-46)35-15-20-39-34(29-35)30-48(44(39)52)40-21-22-41(50)45-43(40)51/h31-37,39-40,49H,2-30H2,1H3,(H,45,50,51)/b42-38-
InChIKeyBQKJZXZXRXJUDE-CWAJCWQHSA-N
XLogP6.62
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.08
LogP ≤ 56.62
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-[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 with MolForge

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Related Compounds

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-[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]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
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-[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-[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]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-[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-[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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C(\C1CCC(O)CC1)C1CCC(OCCCCN2CCCN(C3CCC4C(=O)N(C5CCC(=O)NC5=O)CC4C3)CC2)CC1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is BQKJZXZXRXJUDE-CWAJCWQHSA-N. The full InChI is InChI=1S/C44H72N4O5/c1-2-38(31-9-4-3-5-10-31)42(32-11-16-36(49)17-12-32)33-13-18-37(19-14-33)53-28-7-6-23-46-24-8-25-47(27-26-46)35-15-20-39-34(29-35)30-48(44(39)52)40-21-22-41(50)45-43(40)51/h31-37,39-40,49H,2-30H2,1H3,(H,45,50,51)/b42-38-.
What are the key properties of 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?
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 has a molecular weight of 737.08 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153494203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).