tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate

C25H34N4O5 — CID 170702175

IUPACtert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-24(33)27-16-9-7-15(8-10-16)13-26-19-6-4-5-17-18(19)14-29(23(17)32)20-11-12-21(30)28-22(20)31/h4-6,15-16,20,26H,7-14H2,1-3H3,(H,27,33)(H,28,30,31)
InChIKeyBUOCESCBXOKZCQ-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 170702175) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
PubChem CID170702175
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Nametert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H34N4O5/c1-25(2,3)34-24(33)27-16-9-7-15(8-10-16)13-26-19-6-4-5-17-18(19)14-29(23(17)32)20-11-12-21(30)28-22(20)31/h4-6,15-16,20,26H,7-14H2,1-3H3,(H,27,33)(H,28,30,31)
InChIKeyBUOCESCBXOKZCQ-UHFFFAOYSA-N
XLogP2.94
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2,2-difluorobutyl]carbamate
CID 170702100
tert-butyl N-[(1R,2R,4R)-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-fluorocyclohexyl]carbamate
CID 170702237
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]cyclohexyl]-N-methylcarbamate
CID 175995361
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;3-[3-oxo-7-(piperidin-4-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 158043347
3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717160
tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclobutyl]ethyl]carbamate
CID 171809427
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate (CID 170702175) is tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is BUOCESCBXOKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-25(2,3)34-24(33)27-16-9-7-15(8-10-16)13-26-19-6-4-5-17-18(19)14-29(23(17)32)20-11-12-21(30)28-22(20)31/h4-6,15-16,20,26H,7-14H2,1-3H3,(H,27,33)(H,28,30,31).
What are the key properties of tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 470.57 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 170702175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).