(3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C14H19ClN5O2+ — CID 158432192

IUPAC(3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1ncc(NC2=NC[C@@]3(C[N+]4(O)CCC3CC4)O2)nc1Cl
InChIInChI=1S/C14H19ClN5O2/c1-9-12(15)18-11(6-16-9)19-13-17-7-14(22-13)8-20(21)4-2-10(14)3-5-20/h6,10,21H,2-5,7-8H2,1H3,(H,17,18,19)/q+1/t10?,14-,20?/m0/s1
InChIKeyGYIKBOSMKWTXCE-LRFSBEDUSA-N
MW324.79 g/mol
LogP1.60
Rot. Bonds1

About (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 158432192) has the molecular formula C14H19ClN5O2+ and a molecular weight of 324.79 g/mol. Its IUPAC name is (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID158432192
Molecular FormulaC14H19ClN5O2+
Molecular Weight324.79 g/mol
Exact Mass324.12
IUPAC Name(3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1ncc(NC2=NC[C@@]3(C[N+]4(O)CCC3CC4)O2)nc1Cl
InChIInChI=1S/C14H19ClN5O2/c1-9-12(15)18-11(6-16-9)19-13-17-7-14(22-13)8-20(21)4-2-10(14)3-5-20/h6,10,21H,2-5,7-8H2,1H3,(H,17,18,19)/q+1/t10?,14-,20?/m0/s1
InChIKeyGYIKBOSMKWTXCE-LRFSBEDUSA-N
XLogP1.60
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine with MolForge

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Related Compounds

N-(5-bromo-6-chloropyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 75954292
(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54588558
(3S)-N-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54588755
CID 58088290
CID 58088290
N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663400
(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286586
[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137328405
(3R)-N-(6-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088264
(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 87424964
(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine
CID 58497605
[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137329712
(5S)-N-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-6'-methoxyspiro[4H-1,3-oxazole-5,4'-6-azoniatricyclo[4.2.0.01,3]octane]-2-amine
CID 146940659

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 158432192) is (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Cc1ncc(NC2=NC[C@@]3(C[N+]4(O)CCC3CC4)O2)nc1Cl.
What is the InChIKey of (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is GYIKBOSMKWTXCE-LRFSBEDUSA-N. The full InChI is InChI=1S/C14H19ClN5O2/c1-9-12(15)18-11(6-16-9)19-13-17-7-14(22-13)8-20(21)4-2-10(14)3-5-20/h6,10,21H,2-5,7-8H2,1H3,(H,17,18,19)/q+1/t10?,14-,20?/m0/s1.
What are the key properties of (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 324.79 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-5-methylpyrazin-2-yl)-1-hydroxyspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 158432192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).