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

C28H38N4O5 — CID 172592325

IUPACtert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIInChI=1S/C28H38N4O5/c1-28(2,3)37-27(36)31-12-4-5-21(17-31)30-13-10-18(11-14-30)19-6-7-22-20(15-19)16-32(26(22)35)23-8-9-24(33)29-25(23)34/h6-7,15,18,21,23H,4-5,8-14,16-17H2,1-3H3,(H,29,33,34)
InChIKeyDWBNWHOTHSRSFM-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.03
Rot. Bonds3

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

tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 172592325) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID172592325
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Nametert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1
InChIInChI=1S/C28H38N4O5/c1-28(2,3)37-27(36)31-12-4-5-21(17-31)30-13-10-18(11-14-30)19-6-7-22-20(15-19)16-32(26(22)35)23-8-9-24(33)29-25(23)34/h6-7,15,18,21,23H,4-5,8-14,16-17H2,1-3H3,(H,29,33,34)
InChIKeyDWBNWHOTHSRSFM-UHFFFAOYSA-N
XLogP3.03
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172592088
tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-1-yl]azetidine-1-carbonyl]piperidine-1-carboxylate
CID 170771086
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidine-1-carboxylate
CID 171098309
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
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-[1-(piperidine-4-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172590709
tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
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 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
tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]piperidine-1-carboxylate
CID 175128308
3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164864624
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 172592325) is tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DWBNWHOTHSRSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-28(2,3)37-27(36)31-12-4-5-21(17-31)30-13-10-18(11-14-30)19-6-7-22-20(15-19)16-32(26(22)35)23-8-9-24(33)29-25(23)34/h6-7,15,18,21,23H,4-5,8-14,16-17H2,1-3H3,(H,29,33,34).
What are the key properties of tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172592325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).