N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine

C17H21N3O — CID 106537339

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NC3CN4CCC3CC4)nccc12
InChIInChI=1S/C17H21N3O/c1-21-16-4-2-3-14-13(16)5-8-18-17(14)19-15-11-20-9-6-12(15)7-10-20/h2-5,8,12,15H,6-7,9-11H2,1H3,(H,18,19)
InChIKeyMHIWDKCGGYVGAA-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.75
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine (PubChem CID 106537339) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine
PubChem CID106537339
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NC3CN4CCC3CC4)nccc12
InChIInChI=1S/C17H21N3O/c1-21-16-4-2-3-14-13(16)5-8-18-17(14)19-15-11-20-9-6-12(15)7-10-20/h2-5,8,12,15H,6-7,9-11H2,1H3,(H,18,19)
InChIKeyMHIWDKCGGYVGAA-UHFFFAOYSA-N
XLogP2.75
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-5-methoxyisoquinolin-1-amine
CID 106537183
5-methoxy-N-(1-methylpiperidin-4-yl)isoquinolin-1-amine
CID 106537508
N-(2,3-dimethylcyclopentyl)-5-methoxyisoquinolin-1-amine
CID 106538850
2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine
CID 106540400
N-(1-ethylpiperidin-3-yl)-5-methoxyisoquinolin-1-amine
CID 106537883
N-(2-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121544
N-cyclohex-3-en-1-yl-5-methoxyisoquinolin-1-amine
CID 106538942
5-[(5-methoxyisoquinolin-1-yl)amino]-1-methylpiperidin-2-one
CID 106538817
5-methoxy-N-(oxan-3-yl)isoquinolin-1-amine
CID 106538566
5-methoxy-N-(4-methylpiperazin-1-yl)isoquinolin-1-amine
CID 106539308
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine
CID 167801144
4-[(5-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid
CID 106536285

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine (CID 106537339) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine is COc1cccc2c(NC3CN4CCC3CC4)nccc12.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine?
The InChIKey is MHIWDKCGGYVGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-21-16-4-2-3-14-13(16)5-8-18-17(14)19-15-11-20-9-6-12(15)7-10-20/h2-5,8,12,15H,6-7,9-11H2,1H3,(H,18,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine has a molecular weight of 283.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106537339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).