ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate

C27H36N4O6 — CID 178161175

IUPACethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C27H36N4O6/c1-2-36-27(35)30-13-9-21(10-14-30)37-17-18-7-11-29(12-8-18)20-3-4-22-19(15-20)16-31(26(22)34)23-5-6-24(32)28-25(23)33/h3-4,15,18,21,23H,2,5-14,16-17H2,1H3,(H,28,32,33)
InChIKeyQVYIRCLIAUCRDX-UHFFFAOYSA-N
MW512.61 g/mol
LogP2.30
Rot. Bonds6

About ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate

ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate (PubChem CID 178161175) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
PubChem CID178161175
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Nameethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C27H36N4O6/c1-2-36-27(35)30-13-9-21(10-14-30)37-17-18-7-11-29(12-8-18)20-3-4-22-19(15-20)16-31(26(22)34)23-5-6-24(32)28-25(23)33/h3-4,15,18,21,23H,2,5-14,16-17H2,1H3,(H,28,32,33)
InChIKeyQVYIRCLIAUCRDX-UHFFFAOYSA-N
XLogP2.30
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate
CID 178161563
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
benzyl 4-[[1-[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
CID 178161357
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178160976
tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
CID 171508845
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate (CID 178161175) is ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(OCC2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is QVYIRCLIAUCRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-2-36-27(35)30-13-9-21(10-14-30)37-17-18-7-11-29(12-8-18)20-3-4-22-19(15-20)16-31(26(22)34)23-5-6-24(32)28-25(23)33/h3-4,15,18,21,23H,2,5-14,16-17H2,1H3,(H,28,32,33).
What are the key properties of ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate?
ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 178161175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).