(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

C16H21N7O2 — CID 54588755

IUPAC(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
SMILESCc1ncc2nc(NC3=NC[C@@]4(C[N+]5([O-])CCC4CC5)O3)nn2c1C
InChIInChI=1S/C16H21N7O2/c1-10-11(2)22-13(7-17-10)19-14(21-22)20-15-18-8-16(25-15)9-23(24)5-3-12(16)4-6-23/h7,12H,3-6,8-9H2,1-2H3,(H,18,20,21)/t12?,16-,23?/m0/s1
InChIKeyMDGICZYJCPPOGL-YPTUBRHUSA-N
MW343.39 g/mol
LogP1.02
Rot. Bonds1

About (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

(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 (PubChem CID 54588755) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54588755
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name(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
SMILESCc1ncc2nc(NC3=NC[C@@]4(C[N+]5([O-])CCC4CC5)O3)nn2c1C
InChIInChI=1S/C16H21N7O2/c1-10-11(2)22-13(7-17-10)19-14(21-22)20-15-18-8-16(25-15)9-23(24)5-3-12(16)4-6-23/h7,12H,3-6,8-9H2,1-2H3,(H,18,20,21)/t12?,16-,23?/m0/s1
InChIKeyMDGICZYJCPPOGL-YPTUBRHUSA-N
XLogP1.02
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc2nc(NC3=NC[C@@]4(C[N+]5([O-])CCC4CC5)O3)nn2c1C.
What is the InChIKey of (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?
The InChIKey is MDGICZYJCPPOGL-YPTUBRHUSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-10-11(2)22-13(7-17-10)19-14(21-22)20-15-18-8-16(25-15)9-23(24)5-3-12(16)4-6-23/h7,12H,3-6,8-9H2,1-2H3,(H,18,20,21)/t12?,16-,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.39 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54588755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).