tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate

C26H30N6O6 — CID 174319063

IUPACtert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate
SMILESCC(/N=N/c1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H30N6O6/c1-14(27-15-8-10-16(11-9-15)28-25(37)38-26(2,3)4)30-31-18-7-5-6-17-21(18)24(36)32(23(17)35)19-12-13-20(33)29-22(19)34/h5-11,14,19,27,35-36H,12-13H2,1-4H3,(H,28,37)(H,29,33,34)/b31-30+
InChIKeyONGCSGOJZFKBQY-NVQSTNCTSA-N
MW522.56 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate

tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate (PubChem CID 174319063) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate
PubChem CID174319063
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Nametert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate
SMILESCC(/N=N/c1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12)Nc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H30N6O6/c1-14(27-15-8-10-16(11-9-15)28-25(37)38-26(2,3)4)30-31-18-7-5-6-17-21(18)24(36)32(23(17)35)19-12-13-20(33)29-22(19)34/h5-11,14,19,27,35-36H,12-13H2,1-4H3,(H,28,37)(H,29,33,34)/b31-30+
InChIKeyONGCSGOJZFKBQY-NVQSTNCTSA-N
XLogP4.92
TPSA166.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]iminoazetidine-3-carboxamide
CID 155044289
tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
CID 156508005
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methoxyphenyl)urea
CID 136658572
5-[(2-chloro-4-pyridinyl)carbamoylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]imino-1,2-thiazole-3-carboxamide
CID 166718386
1-(3-chloro-4-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]urea
CID 136629073
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]methylidene]-3-(2-methylphenyl)urea
CID 136627530
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063
tert-butyl N-[(2R)-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propyl]carbamate
CID 142367921
tert-butyl N-[3-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxophthalazin-6-yl]amino]ethoxy]ethoxy]ethoxy]phenyl]carbamate
CID 166142025
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 91101971
3-(5-fluoro-1,3-dihydroxyisoindol-2-yl)piperidine-2,6-dione
CID 175801319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate (CID 174319063) is tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate is CC(/N=N/c1cccc2c(O)n(C3CCC(=O)NC3=O)c(O)c12)Nc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate?
The InChIKey is ONGCSGOJZFKBQY-NVQSTNCTSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-14(27-15-8-10-16(11-9-15)28-25(37)38-26(2,3)4)30-31-18-7-5-6-17-21(18)24(36)32(23(17)35)19-12-13-20(33)29-22(19)34/h5-11,14,19,27,35-36H,12-13H2,1-4H3,(H,28,37)(H,29,33,34)/b31-30+.
What are the key properties of tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate?
tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate has a molecular weight of 522.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-4-yl]diazenyl]ethylamino]phenyl]carbamate is sourced from PubChem (CID 174319063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).