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

C27H39N5O5 — CID 178161563

IUPACethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC.CCOC(=O)N1CCC(N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C25H33N5O5.C2H6/c1-2-35-25(34)29-9-7-18(8-10-29)27-11-13-28(14-12-27)19-3-4-20-17(15-19)16-30(24(20)33)21-5-6-22(31)26-23(21)32;1-2/h3-4,15,18,21H,2,5-14,16H2,1H3,(H,26,31,32);1-2H3
InChIKeyCTURLCCSKHOOFL-UHFFFAOYSA-N
MW513.64 g/mol
LogP2.22
Rot. Bonds4

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

ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 178161563) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID178161563
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC Nameethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC.CCOC(=O)N1CCC(N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C25H33N5O5.C2H6/c1-2-35-25(34)29-9-7-18(8-10-29)27-11-13-28(14-12-27)19-3-4-20-17(15-19)16-30(24(20)33)21-5-6-22(31)26-23(21)32;1-2/h3-4,15,18,21H,2,5-14,16H2,1H3,(H,26,31,32);1-2H3
InChIKeyCTURLCCSKHOOFL-UHFFFAOYSA-N
XLogP2.22
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 52.22
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

ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
CID 178161175
3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170359293
tert-butyl 6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 140899209
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
3-[3-oxo-6-[4-[1-(4-pyridin-3-ylpiperazine-1-carbonyl)piperidin-4-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169188760
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
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166143182
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
tert-butyl 2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657380

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate (CID 178161563) is ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate is CC.CCOC(=O)N1CCC(N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is CTURLCCSKHOOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5.C2H6/c1-2-35-25(34)29-9-7-18(8-10-29)27-11-13-28(14-12-27)19-3-4-20-17(15-19)16-30(24(20)33)21-5-6-22(31)26-23(21)32;1-2/h3-4,15,18,21H,2,5-14,16H2,1H3,(H,26,31,32);1-2H3.
What are the key properties of ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate?
ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178161563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).