2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride

C17H21ClN2O2 — CID 22858714

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride
SMILESCOc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3;1H/t15-;/m1./s1
InChIKeyCDJHTGMFFUTFCP-XFULWGLBSA-N
MW320.82 g/mol
LogP2.70
Rot. Bonds2

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride (PubChem CID 22858714) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride
PubChem CID22858714
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride
SMILESCOc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12.Cl
InChIInChI=1S/C17H20N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3;1H/t15-;/m1./s1
InChIKeyCDJHTGMFFUTFCP-XFULWGLBSA-N
XLogP2.70
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride (CID 22858714) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride is COc1cccc2c(=O)n([C@@H]3CN4CCC3CC4)ccc12.Cl.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride?
The InChIKey is CDJHTGMFFUTFCP-XFULWGLBSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c1-21-16-4-2-3-14-13(16)7-10-19(17(14)20)15-11-18-8-5-12(15)6-9-18;/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3;1H/t15-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxyisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 22858714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).