tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate

C22H26N4O6 — CID 168803116

IUPACtert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC2=CC(=O)N(C3CCC(=O)NC3=O)C2=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N4O6/c1-22(2,3)32-21(31)25(4)12-13-6-5-7-14(10-13)23-15-11-18(28)26(20(15)30)16-8-9-17(27)24-19(16)29/h5-7,10-11,16,23H,8-9,12H2,1-4H3,(H,24,27,29)
InChIKeySBISEEPWFQQNFM-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.52
Rot. Bonds5

About tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate (PubChem CID 168803116) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate
PubChem CID168803116
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Nametert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cccc(NC2=CC(=O)N(C3CCC(=O)NC3=O)C2=O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N4O6/c1-22(2,3)32-21(31)25(4)12-13-6-5-7-14(10-13)23-15-11-18(28)26(20(15)30)16-8-9-17(27)24-19(16)29/h5-7,10-11,16,23H,8-9,12H2,1-4H3,(H,24,27,29)
InChIKeySBISEEPWFQQNFM-UHFFFAOYSA-N
XLogP1.52
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate (CID 168803116) is tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(NC2=CC(=O)N(C3CCC(=O)NC3=O)C2=O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate?
The InChIKey is SBISEEPWFQQNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-22(2,3)32-21(31)25(4)12-13-6-5-7-14(10-13)23-15-11-18(28)26(20(15)30)16-8-9-17(27)24-19(16)29/h5-7,10-11,16,23H,8-9,12H2,1-4H3,(H,24,27,29).
What are the key properties of tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate has a molecular weight of 442.47 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 168803116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).