(3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C17H19N5O2 — CID 54588458

IUPAC(3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILES[O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cnc4ccccc4n3)O1)C2
InChIInChI=1S/C17H19N5O2/c23-22-7-5-12(6-8-22)17(11-22)10-19-16(24-17)21-15-9-18-13-3-1-2-4-14(13)20-15/h1-4,9,12H,5-8,10-11H2,(H,19,20,21)/t12?,17-,22?/m0/s1
InChIKeyLITSNVPVPNEAFY-ZFZNAQOOSA-N
MW325.37 g/mol
LogP1.90
Rot. Bonds1

About (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 54588458) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID54588458
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILES[O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cnc4ccccc4n3)O1)C2
InChIInChI=1S/C17H19N5O2/c23-22-7-5-12(6-8-22)17(11-22)10-19-16(24-17)21-15-9-18-13-3-1-2-4-14(13)20-15/h1-4,9,12H,5-8,10-11H2,(H,19,20,21)/t12?,17-,22?/m0/s1
InChIKeyLITSNVPVPNEAFY-ZFZNAQOOSA-N
XLogP1.90
TPSA82.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54576071
(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-methyl-[1,3]oxazolo[5,4-b]pyridin-2-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54588753
(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
(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
[2'-(1,3-benzothiazol-2-ylamino)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137328405
(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine
CID 58497605
(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 87424964
N-(5-bromo-6-chloropyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 75954292
(3R)-N-(6-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088264
CID 58088290
CID 58088290
N-(5-pyridin-3-ylpyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663413

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 54588458) is (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is [O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cnc4ccccc4n3)O1)C2.
What is the InChIKey of (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is LITSNVPVPNEAFY-ZFZNAQOOSA-N. The full InChI is InChI=1S/C17H19N5O2/c23-22-7-5-12(6-8-22)17(11-22)10-19-16(24-17)21-15-9-18-13-3-1-2-4-14(13)20-15/h1-4,9,12H,5-8,10-11H2,(H,19,20,21)/t12?,17-,22?/m0/s1.
What are the key properties of (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 325.37 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 54588458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).