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

C23H32N4O5 — CID 170701960

IUPACtert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
SMILESCN(CCCCNC(=O)OC(C)(C)C)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)24-12-5-6-13-26(4)17-9-7-8-15-16(17)14-27(21(15)30)18-10-11-19(28)25-20(18)29/h7-9,18H,5-6,10-14H2,1-4H3,(H,24,31)(H,25,28,29)
InChIKeyKJWQWZWTCAHUOC-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.19
Rot. Bonds7

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

tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate (PubChem CID 170701960) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
PubChem CID170701960
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Nametert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate
SMILESCN(CCCCNC(=O)OC(C)(C)C)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)24-12-5-6-13-26(4)17-9-7-8-15-16(17)14-27(21(15)30)18-10-11-19(28)25-20(18)29/h7-9,18H,5-6,10-14H2,1-4H3,(H,24,31)(H,25,28,29)
InChIKeyKJWQWZWTCAHUOC-UHFFFAOYSA-N
XLogP2.19
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-[(E)-pent-3-enyl]amino]butyl]carbamate
CID 170701880
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
CID 170702070
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]cyclobutyl]ethyl]carbamate
CID 171809427
tert-butyl N-[5-amino-6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperazin-1-yl]-6-oxohexyl]carbamate
CID 178109880
[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
CID 175565696
tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
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-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
tert-butyl N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pentyl]carbamate
CID 176938730
tert-butyl N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 156736004
tert-butyl N-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]carbamate
CID 138467669

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]-methylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate (CID 170701960) is tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate is CN(CCCCNC(=O)OC(C)(C)C)c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate?
The InChIKey is KJWQWZWTCAHUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-23(2,3)32-22(31)24-12-5-6-13-26(4)17-9-7-8-15-16(17)14-27(21(15)30)18-10-11-19(28)25-20(18)29/h7-9,18H,5-6,10-14H2,1-4H3,(H,24,31)(H,25,28,29).
What are the key properties of tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate?
tert-butyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-methylamino]butyl]carbamate has a molecular weight of 444.53 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 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]-methylamino]butyl]carbamate is sourced from PubChem (CID 170701960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).