N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

C17H21N5O — CID 137211112

IUPACN-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCn1ncc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc21
InChIInChI=1S/C17H21N5O/c1-21-15-8-14(3-2-12(15)10-18-21)19-16-9-17(23-20-16)11-22-6-4-13(17)5-7-22/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,19,20)
InChIKeyCMJRTNWSBUUHSY-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.99
Rot. Bonds1

About N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine

N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (PubChem CID 137211112) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.

Molecular Properties

Compound NameN-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
PubChem CID137211112
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine
SMILESCn1ncc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc21
InChIInChI=1S/C17H21N5O/c1-21-15-8-14(3-2-12(15)10-18-21)19-16-9-17(23-20-16)11-22-6-4-13(17)5-7-22/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,19,20)
InChIKeyCMJRTNWSBUUHSY-UHFFFAOYSA-N
XLogP1.99
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The IUPAC name of N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine (CID 137211112) is N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine.
What is the SMILES notation for N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The canonical SMILES for N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is Cn1ncc2ccc(/N=C3/CC4(CN5CCC4CC5)ON3)cc21.
What is the InChIKey of N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
The InChIKey is CMJRTNWSBUUHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-21-15-8-14(3-2-12(15)10-18-21)19-16-9-17(23-20-16)11-22-6-4-13(17)5-7-22/h2-3,8,10,13H,4-7,9,11H2,1H3,(H,19,20).
What are the key properties of N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine?
N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine has a molecular weight of 311.39 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine is sourced from PubChem (CID 137211112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).