(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

C16H19N5O3 — CID 54588753

IUPAC(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
SMILESCc1ccc2nc(NC3=NC[C@@]4(C[N+]5([O-])CCC4CC5)O3)oc2n1
InChIInChI=1S/C16H19N5O3/c1-10-2-3-12-13(18-10)23-15(19-12)20-14-17-8-16(24-14)9-21(22)6-4-11(16)5-7-21/h2-3,11H,4-9H2,1H3,(H,17,19,20)/t11?,16-,21?/m0/s1
InChIKeyWPNKWPDCGWLKIN-MIJRVNMPSA-N
MW329.36 g/mol
LogP1.81
Rot. Bonds1

About (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

(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 (PubChem CID 54588753) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54588753
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(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
SMILESCc1ccc2nc(NC3=NC[C@@]4(C[N+]5([O-])CCC4CC5)O3)oc2n1
InChIInChI=1S/C16H19N5O3/c1-10-2-3-12-13(18-10)23-15(19-12)20-14-17-8-16(24-14)9-21(22)6-4-11(16)5-7-21/h2-3,11H,4-9H2,1H3,(H,17,19,20)/t11?,16-,21?/m0/s1
InChIKeyWPNKWPDCGWLKIN-MIJRVNMPSA-N
XLogP1.81
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2nc(NC3=NC[C@@]4(C[N+]5([O-])CCC4CC5)O3)oc2n1.
What is the InChIKey of (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?
The InChIKey is WPNKWPDCGWLKIN-MIJRVNMPSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-10-2-3-12-13(18-10)23-15(19-12)20-14-17-8-16(24-14)9-21(22)6-4-11(16)5-7-21/h2-3,11H,4-9H2,1H3,(H,17,19,20)/t11?,16-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.36 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54588753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).