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

C18H21ClN4O — CID 66724751

IUPAC3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESNC1OC2(CN3CCC2CC3)CN1c1cc2c(Cl)cccc2cn1
InChIInChI=1S/C18H21ClN4O/c19-15-3-1-2-12-9-21-16(8-14(12)15)23-11-18(24-17(23)20)10-22-6-4-13(18)5-7-22/h1-3,8-9,13,17H,4-7,10-11,20H2
InChIKeyZCUXVUULDPULJF-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.43
Rot. Bonds1

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

3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (PubChem CID 66724751) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.

Molecular Properties

Compound Name3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
PubChem CID66724751
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
SMILESNC1OC2(CN3CCC2CC3)CN1c1cc2c(Cl)cccc2cn1
InChIInChI=1S/C18H21ClN4O/c19-15-3-1-2-12-9-21-16(8-14(12)15)23-11-18(24-17(23)20)10-22-6-4-13(18)5-7-22/h1-3,8-9,13,17H,4-7,10-11,20H2
InChIKeyZCUXVUULDPULJF-UHFFFAOYSA-N
XLogP2.43
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The IUPAC name of 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine (CID 66724751) is 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine.
What is the SMILES notation for 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The canonical SMILES for 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is NC1OC2(CN3CCC2CC3)CN1c1cc2c(Cl)cccc2cn1.
What is the InChIKey of 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
The InChIKey is ZCUXVUULDPULJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-15-3-1-2-12-9-21-16(8-14(12)15)23-11-18(24-17(23)20)10-22-6-4-13(18)5-7-22/h1-3,8-9,13,17H,4-7,10-11,20H2.
What are the key properties of 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine?
3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine has a molecular weight of 344.85 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloroisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine is sourced from PubChem (CID 66724751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).