tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H28N2O3 — CID 171956051

IUPACtert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc3ccncc13)C2
InChIInChI=1S/C22H28N2O3/c1-21(2,3)27-20(25)24-16-7-5-8-17(24)13-22(26,12-16)19-9-4-6-15-10-11-23-14-18(15)19/h4,6,9-11,14,16-17,26H,5,7-8,12-13H2,1-3H3
InChIKeyYQXLCBUKBIMBRU-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.37
Rot. Bonds1

About tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956051) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956051
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nametert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc3ccncc13)C2
InChIInChI=1S/C22H28N2O3/c1-21(2,3)27-20(25)24-16-7-5-8-17(24)13-22(26,12-16)19-9-4-6-15-10-11-23-14-18(15)19/h4,6,9-11,14,16-17,26H,5,7-8,12-13H2,1-3H3
InChIKeyYQXLCBUKBIMBRU-UHFFFAOYSA-N
XLogP4.37
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962752
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732
tert-butyl 3-hydroxy-3-(2-propan-2-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961986
tert-butyl 3-(2-cyanophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957827
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964781
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
7-isoquinolin-8-yl-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171956058
tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963112
tert-butyl 3-hydroxy-3-[3-(trifluoromethyl)-2-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954473
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956051) is tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(c1cccc3ccncc13)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YQXLCBUKBIMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-21(2,3)27-20(25)24-16-7-5-8-17(24)13-22(26,12-16)19-9-4-6-15-10-11-23-14-18(15)19/h4,6,9-11,14,16-17,26H,5,7-8,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-isoquinolin-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 4.37, 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-8-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).