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

C17H22ClN5O — CID 137211135

IUPAC(5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
SMILESCl.Cn1ncc2ccc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)cc21
InChIInChI=1S/C17H21N5O.ClH/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);1H/t17-;/m0./s1
InChIKeyHTARIVQAAKFDFZ-LMOVPXPDSA-N
MW347.85 g/mol
LogP2.41
Rot. Bonds1

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

(5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (PubChem CID 137211135) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.

Molecular Properties

Compound Name(5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
PubChem CID137211135
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name(5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride
SMILESCl.Cn1ncc2ccc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)cc21
InChIInChI=1S/C17H21N5O.ClH/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);1H/t17-;/m0./s1
InChIKeyHTARIVQAAKFDFZ-LMOVPXPDSA-N
XLogP2.41
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.41
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 (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The IUPAC name of (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride (CID 137211135) is (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride.
What is the SMILES notation for (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The canonical SMILES for (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is Cl.Cn1ncc2ccc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)cc21.
What is the InChIKey of (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
The InChIKey is HTARIVQAAKFDFZ-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H21N5O.ClH/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);1H/t17-;/m0./s1.
What are the key properties of (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride?
(5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(1-methylindazol-6-yl)spiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-imine;hydrochloride is sourced from PubChem (CID 137211135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).