3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine

C19H23ClN4O — CID 66724721

IUPAC3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESCc1nc(N2CC3(CN4CCC3CC4)OC2N)cc2cc(Cl)ccc12
InChIInChI=1S/C19H23ClN4O/c1-12-16-3-2-15(20)8-13(16)9-17(22-12)24-11-19(25-18(24)21)10-23-6-4-14(19)5-7-23/h2-3,8-9,14,18H,4-7,10-11,21H2,1H3
InChIKeyPOGMLCHXTBVXEZ-UHFFFAOYSA-N
MW358.87 g/mol
LogP2.74
Rot. Bonds1

About 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine

3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (PubChem CID 66724721) has the molecular formula C19H23ClN4O and a molecular weight of 358.87 g/mol. Its IUPAC name is 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.

Molecular Properties

Compound Name3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
PubChem CID66724721
Molecular FormulaC19H23ClN4O
Molecular Weight358.87 g/mol
Exact Mass358.16
IUPAC Name3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESCc1nc(N2CC3(CN4CCC3CC4)OC2N)cc2cc(Cl)ccc12
InChIInChI=1S/C19H23ClN4O/c1-12-16-3-2-15(20)8-13(16)9-17(22-12)24-11-19(25-18(24)21)10-23-6-4-14(19)5-7-23/h2-3,8-9,14,18H,4-7,10-11,21H2,1H3
InChIKeyPOGMLCHXTBVXEZ-UHFFFAOYSA-N
XLogP2.74
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The IUPAC name of 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (CID 66724721) is 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.
What is the SMILES notation for 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The canonical SMILES for 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is Cc1nc(N2CC3(CN4CCC3CC4)OC2N)cc2cc(Cl)ccc12.
What is the InChIKey of 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The InChIKey is POGMLCHXTBVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O/c1-12-16-3-2-15(20)8-13(16)9-17(22-12)24-11-19(25-18(24)21)10-23-6-4-14(19)5-7-23/h2-3,8-9,14,18H,4-7,10-11,21H2,1H3.
What are the key properties of 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine has a molecular weight of 358.87 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is sourced from PubChem (CID 66724721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).