[6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium

C18H23N4O6+ — CID 90854213

IUPAC[6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium
SMILESCC(C)(C)O[N+](=O)c1cc2c(cc1N)C(=O)N(OC(=O)N1CCCCC1)C2=O
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-22(26)14-10-12-11(9-13(14)19)15(23)21(16(12)24)27-17(25)20-7-5-4-6-8-20/h9-10H,4-8H2,1-3H3,(H-,19,24,26)/p+1
InChIKeyMTQARHXZNVIOMS-UHFFFAOYSA-O
MW391.40 g/mol
LogP2.54
Rot. Bonds3

About [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium

[6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium (PubChem CID 90854213) has the molecular formula C18H23N4O6+ and a molecular weight of 391.40 g/mol. Its IUPAC name is [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium.

Molecular Properties

Compound Name[6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium
PubChem CID90854213
Molecular FormulaC18H23N4O6+
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name[6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium
SMILESCC(C)(C)O[N+](=O)c1cc2c(cc1N)C(=O)N(OC(=O)N1CCCCC1)C2=O
InChIInChI=1S/C18H22N4O6/c1-18(2,3)28-22(26)14-10-12-11(9-13(14)19)15(23)21(16(12)24)27-17(25)20-7-5-4-6-8-20/h9-10H,4-8H2,1-3H3,(H-,19,24,26)/p+1
InChIKeyMTQARHXZNVIOMS-UHFFFAOYSA-O
XLogP2.54
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-methylpropan-2-yl)oxy-oxo-[2-(piperidine-1-carbonyloxy)-4-pyridinyl]azanium
CID 91515194
5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
CID 155729383
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl piperidine-1-carboxylate;pyridin-3-amine
CID 172593579
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
tert-butyl pyrrolidine-1-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174657732
(4-methyl-2-oxoimidazolidin-1-yl) piperidine-1-carboxylate
CID 122455710
(1-amino-1-fluoroethyl) piperidine-1-carboxylate
CID 156636522
[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate
CID 175316788

Frequently Asked Questions

What is the IUPAC name of [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
The IUPAC name of [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium (CID 90854213) is [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium.
What is the SMILES notation for [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
The canonical SMILES for [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium is CC(C)(C)O[N+](=O)c1cc2c(cc1N)C(=O)N(OC(=O)N1CCCCC1)C2=O.
What is the InChIKey of [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
The InChIKey is MTQARHXZNVIOMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N4O6/c1-18(2,3)28-22(26)14-10-12-11(9-13(14)19)15(23)21(16(12)24)27-17(25)20-7-5-4-6-8-20/h9-10H,4-8H2,1-3H3,(H-,19,24,26)/p+1.
What are the key properties of [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium?
[6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium has a molecular weight of 391.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-1,3-dioxo-2-(piperidine-1-carbonyloxy)isoindol-5-yl]-[(2-methylpropan-2-yl)oxy]-oxoazanium is sourced from PubChem (CID 90854213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).