tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate

C26H36N4O5 — CID 164851267

IUPACtert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
SMILESCC(C)(C)OC(=O)CCCCN1CCN(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H36N4O5/c1-26(2,3)35-23(32)6-4-5-11-28-12-14-29(15-13-28)19-7-8-20-18(16-19)17-30(25(20)34)21-9-10-22(31)27-24(21)33/h7-8,16,21H,4-6,9-15,17H2,1-3H3,(H,27,31,33)/t21-/m0/s1
InChIKeyDYUMDKSIAQIMGJ-NRFANRHFSA-N
MW484.60 g/mol
LogP2.08
Rot. Bonds7

About tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate

tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate (PubChem CID 164851267) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
PubChem CID164851267
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Nametert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate
SMILESCC(C)(C)OC(=O)CCCCN1CCN(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C26H36N4O5/c1-26(2,3)35-23(32)6-4-5-11-28-12-14-29(15-13-28)19-7-8-20-18(16-19)17-30(25(20)34)21-9-10-22(31)27-24(21)33/h7-8,16,21H,4-6,9-15,17H2,1-3H3,(H,27,31,33)/t21-/m0/s1
InChIKeyDYUMDKSIAQIMGJ-NRFANRHFSA-N
XLogP2.08
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
3-[6-[4-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171514857
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
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
tert-butyl N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]carbamate
CID 164593037
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-[4-[4-[3-(1-aminoethyl)phenoxy]butyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 174237914
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791
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-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate?
The IUPAC name of tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate (CID 164851267) is tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate.
What is the SMILES notation for tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate?
The canonical SMILES for tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate is CC(C)(C)OC(=O)CCCCN1CCN(c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate?
The InChIKey is DYUMDKSIAQIMGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-26(2,3)35-23(32)6-4-5-11-28-12-14-29(15-13-28)19-7-8-20-18(16-19)17-30(25(20)34)21-9-10-22(31)27-24(21)33/h7-8,16,21H,4-6,9-15,17H2,1-3H3,(H,27,31,33)/t21-/m0/s1.
What are the key properties of tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate?
tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate has a molecular weight of 484.60 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 164851267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).