tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H31N5O6 — CID 172510359

IUPACtert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H31N5O6/c1-25(2,3)36-24(35)29-12-16-9-17(29)11-28(16)13-21(32)26-15-4-5-18-14(8-15)10-30(23(18)34)19-6-7-20(31)27-22(19)33/h4-5,8,16-17,19H,6-7,9-13H2,1-3H3,(H,26,32)(H,27,31,33)/t16-,17-,19?/m0/s1
InChIKeyJOXZBBAMTYPQMP-YGYNJSFOSA-N
MW497.55 g/mol
LogP1.08
Rot. Bonds4

About tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 172510359) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID172510359
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Nametert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H31N5O6/c1-25(2,3)36-24(35)29-12-16-9-17(29)11-28(16)13-21(32)26-15-4-5-18-14(8-15)10-30(23(18)34)19-6-7-20(31)27-22(19)33/h4-5,8,16-17,19H,6-7,9-13H2,1-3H3,(H,26,32)(H,27,31,33)/t16-,17-,19?/m0/s1
InChIKeyJOXZBBAMTYPQMP-YGYNJSFOSA-N
XLogP1.08
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]piperidine-1-carboxylate
CID 175128308
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
tert-butyl 2-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]piperidine-1-carboxylate
CID 162470367
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
2-(4-aminocyclohexyl)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
CID 175806262
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]carbamoyl]-1,3,3-trimethylurea
CID 166426847
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791
2-(dimethylamino)-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]acetamide
CID 156502027
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylpiperidine-1-carboxamide
CID 176766864

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 172510359) is tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CC(=O)Nc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JOXZBBAMTYPQMP-YGYNJSFOSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-25(2,3)36-24(35)29-12-16-9-17(29)11-28(16)13-21(32)26-15-4-5-18-14(8-15)10-30(23(18)34)19-6-7-20(31)27-22(19)33/h4-5,8,16-17,19H,6-7,9-13H2,1-3H3,(H,26,32)(H,27,31,33)/t16-,17-,19?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 172510359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).