N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C20H24N4O — CID 76663400

IUPACN-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1cc(C)c2cnc(NC3=NCC4(CN5CCC4CC5)O3)cc2c1
InChIInChI=1S/C20H24N4O/c1-13-7-14(2)17-10-21-18(9-15(17)8-13)23-19-22-11-20(25-19)12-24-5-3-16(20)4-6-24/h7-10,16H,3-6,11-12H2,1-2H3,(H,21,22,23)
InChIKeyGTWJGHJRSNOFFG-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.11
Rot. Bonds1

About N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 76663400) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound NameN-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID76663400
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC NameN-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1cc(C)c2cnc(NC3=NCC4(CN5CCC4CC5)O3)cc2c1
InChIInChI=1S/C20H24N4O/c1-13-7-14(2)17-10-21-18(9-15(17)8-13)23-19-22-11-20(25-19)12-24-5-3-16(20)4-6-24/h7-10,16H,3-6,11-12H2,1-2H3,(H,21,22,23)
InChIKeyGTWJGHJRSNOFFG-UHFFFAOYSA-N
XLogP3.11
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(6-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088264
(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine
CID 58497605
(3R)-N-(5-pyridin-3-ylpyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088114
(3S)-N-(4-propan-2-yl-1,3-thiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 87125654
(3R)-N-(5-phenyl-3-pyridinyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088139
(3R)-N-([1,3]oxazolo[4,5-b]pyridin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088141
N-([1,3]oxazolo[4,5-b]pyridin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663423
N-(7-methoxy-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663419
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134145411
N-(6-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088161
(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54576071
(5R)-N-(6-methylpyrimidin-4-yl)spiro[4H-1,3-oxazole-5,4'-6-azatricyclo[4.2.0.01,3]octane]-2-amine
CID 163686867

Frequently Asked Questions

What is the IUPAC name of N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 76663400) is N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Cc1cc(C)c2cnc(NC3=NCC4(CN5CCC4CC5)O3)cc2c1.
What is the InChIKey of N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is GTWJGHJRSNOFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-13-7-14(2)17-10-21-18(9-15(17)8-13)23-19-22-11-20(25-19)12-24-5-3-16(20)4-6-24/h7-10,16H,3-6,11-12H2,1-2H3,(H,21,22,23).
What are the key properties of N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 336.44 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 76663400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).