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di(tert-butyl) 1-(4-chlorobutyl)-2-propyl-2H-pyrazolo[3,4-c]quinolin-4-ylimidodicarbonate

HCID 66958751
NotesReactions

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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCn1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc3ccccc3c2c1CCCCCl
InChIKey
SHSJRHZWZQOPSH-UHFFFAOYSA-N
Molecular formula
C27H37ClN4O4
Average molar mass
517.1 g/mol
Monoisotopic mass
516.2503334

Names & identifiers

Preferred name
di(tert-butyl) 1-(4-chlorobutyl)-2-propyl-2H-pyrazolo[3,4-c]quinolin-4-ylimidodicarbonate
IUPAC
tert-butyl N-[1-(4-chlorobutyl)-2-propylpyrazolo[3,4-c]quinolin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Names & synonyms

SCHEMBL1233834SHSJRHZWZQOPSH-UHFFFAOYSA-Ndi(tert-butyl) 1-(4-chlorobutyl)-2-propyl-2H-pyrazolo[3,4-c]quinolin-4-ylimidodicarbonate

Database identifiers

PubChem CID
66958751

Properties

Computed structural propertiesFilling in

XLogP
6.5
Topological polar surface area
86.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
11
Heavy atoms
36
Formal charge
0
Complexity
725

Related reactions

3 records
New reaction record
HRID 1360479 reaction equation
HRID 1360479As reactantuspto-grants-2011_02
HRID 1984403 reaction equation
HRID 1984403As reactantuspto-grants-2009_06
HRID 2339850 reaction equation
HRID 2339850As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes