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

C46H75N5O4 — CID 146702068

IUPAC3-[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
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(N2CC(CN3CCCN(CCC4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)C2)CC1)C1CCCCC1
InChIInChI=1S/C46H75N5O4/c1-2-40(34-7-4-3-5-8-34)44(36-12-16-39(52)17-13-36)35-10-14-38(15-11-35)50-29-33(30-50)28-49-23-6-22-48(25-26-49)24-21-32-9-18-41-37(27-32)31-51(46(41)55)42-19-20-43(53)47-45(42)54/h32-39,41-42,52H,2-31H2,1H3,(H,47,53,54)/b44-40+
InChIKeyXNEXFPUUZBJITF-NECFUIDXSA-N
MW762.14 g/mol
LogP6.39
Rot. Bonds11

About 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

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 (PubChem CID 146702068) has the molecular formula C46H75N5O4 and a molecular weight of 762.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID146702068
Molecular FormulaC46H75N5O4
Molecular Weight762.14 g/mol
Exact Mass761.58
IUPAC Name3-[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
SMILESCC/C(=C(\C1CCC(O)CC1)C1CCC(N2CC(CN3CCCN(CCC4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)C2)CC1)C1CCCCC1
InChIInChI=1S/C46H75N5O4/c1-2-40(34-7-4-3-5-8-34)44(36-12-16-39(52)17-13-36)35-10-14-38(15-11-35)50-29-33(30-50)28-49-23-6-22-48(25-26-49)24-21-32-9-18-41-37(27-32)31-51(46(41)55)42-19-20-43(53)47-45(42)54/h32-39,41-42,52H,2-31H2,1H3,(H,47,53,54)/b44-40+
InChIKeyXNEXFPUUZBJITF-NECFUIDXSA-N
XLogP6.39
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.14
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(=C(\C1CCC(O)CC1)C1CCC(N2CC(CN3CCCN(CCC4CCC5C(=O)N(C6CCC(=O)NC6=O)CC5C4)CC3)C2)CC1)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is XNEXFPUUZBJITF-NECFUIDXSA-N. The full InChI is InChI=1S/C46H75N5O4/c1-2-40(34-7-4-3-5-8-34)44(36-12-16-39(52)17-13-36)35-10-14-38(15-11-35)50-29-33(30-50)28-49-23-6-22-48(25-26-49)24-21-32-9-18-41-37(27-32)31-51(46(41)55)42-19-20-43(53)47-45(42)54/h32-39,41-42,52H,2-31H2,1H3,(H,47,53,54)/b44-40+.
What are the key properties of 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?
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 has a molecular weight of 762.14 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146702068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).