(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

C17H22N7O2+ — CID 146940659

IUPAC(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
SMILESCO[N+]12CCC13CC3[C@]1(CN=C(Nc3nc4cnc(C)c(C)n4n3)O1)C2
InChIInChI=1S/C17H22N7O2/c1-10-11(2)23-13(7-18-10)20-14(22-23)21-15-19-8-17(26-15)9-24(25-3)5-4-16(24)6-12(16)17/h7,12H,4-6,8-9H2,1-3H3,(H,19,21,22)/q+1/t12?,16?,17-,24?/m0/s1
InChIKeyAGUOZTWHJNQDDE-BATKBKCVSA-N
MW356.41 g/mol
LogP0.83
Rot. Bonds2

About (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

(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 (PubChem CID 146940659) has the molecular formula C17H22N7O2+ and a molecular weight of 356.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146940659
Molecular FormulaC17H22N7O2+
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name(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
SMILESCO[N+]12CCC13CC3[C@]1(CN=C(Nc3nc4cnc(C)c(C)n4n3)O1)C2
InChIInChI=1S/C17H22N7O2/c1-10-11(2)23-13(7-18-10)20-14(22-23)21-15-19-8-17(26-15)9-24(25-3)5-4-16(24)6-12(16)17/h7,12H,4-6,8-9H2,1-3H3,(H,19,21,22)/q+1/t12?,16?,17-,24?/m0/s1
InChIKeyAGUOZTWHJNQDDE-BATKBKCVSA-N
XLogP0.83
TPSA85.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[N+]12CCC13CC3[C@]1(CN=C(Nc3nc4cnc(C)c(C)n4n3)O1)C2.
What is the InChIKey of (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?
The InChIKey is AGUOZTWHJNQDDE-BATKBKCVSA-N. The full InChI is InChI=1S/C17H22N7O2/c1-10-11(2)23-13(7-18-10)20-14(22-23)21-15-19-8-17(26-15)9-24(25-3)5-4-16(24)6-12(16)17/h7,12H,4-6,8-9H2,1-3H3,(H,19,21,22)/q+1/t12?,16?,17-,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 356.41 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146940659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).