tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H26N2O3 — CID 171956088

IUPACtert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cncc3ccccc13)C2
InChIInChI=1S/C21H26N2O3/c1-20(2,3)26-19(24)23-15-8-9-16(23)11-21(25,10-15)18-13-22-12-14-6-4-5-7-17(14)18/h4-7,12-13,15-16,25H,8-11H2,1-3H3
InChIKeyLJCUPTHLTVVEQO-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171956088) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171956088
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cncc3ccccc13)C2
InChIInChI=1S/C21H26N2O3/c1-20(2,3)26-19(24)23-15-8-9-16(23)11-21(25,10-15)18-13-22-12-14-6-4-5-7-17(14)18/h4-7,12-13,15-16,25H,8-11H2,1-3H3
InChIKeyLJCUPTHLTVVEQO-UHFFFAOYSA-N
XLogP3.98
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956089
benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956101
tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956051
tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963112
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955721
tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
tert-butyl 3-(2-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958818
8-benzyl-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 171956091
tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961986
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964770
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171956088) is tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cncc3ccccc13)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LJCUPTHLTVVEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-20(2,3)26-19(24)23-15-8-9-16(23)11-21(25,10-15)18-13-22-12-14-6-4-5-7-17(14)18/h4-7,12-13,15-16,25H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171956088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).