3-isoquinolin-4-yl-3-azaspiro[5.5]undecane

C19H24N2 — CID 134141128

IUPAC3-isoquinolin-4-yl-3-azaspiro[5.5]undecane
SMILESc1ccc2c(N3CCC4(CCCCC4)CC3)cncc2c1
InChIInChI=1S/C19H24N2/c1-4-8-19(9-5-1)10-12-21(13-11-19)18-15-20-14-16-6-2-3-7-17(16)18/h2-3,6-7,14-15H,1,4-5,8-13H2
InChIKeyXYRRTQOHZRVRRZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.79
Rot. Bonds1

About 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane

3-isoquinolin-4-yl-3-azaspiro[5.5]undecane (PubChem CID 134141128) has the molecular formula C19H24N2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-isoquinolin-4-yl-3-azaspiro[5.5]undecane
PubChem CID134141128
Molecular FormulaC19H24N2
Molecular Weight280.41 g/mol
Exact Mass280.19
IUPAC Name3-isoquinolin-4-yl-3-azaspiro[5.5]undecane
SMILESc1ccc2c(N3CCC4(CCCCC4)CC3)cncc2c1
InChIInChI=1S/C19H24N2/c1-4-8-19(9-5-1)10-12-21(13-11-19)18-15-20-14-16-6-2-3-7-17(16)18/h2-3,6-7,14-15H,1,4-5,8-13H2
InChIKeyXYRRTQOHZRVRRZ-UHFFFAOYSA-N
XLogP4.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane?
The IUPAC name of 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane (CID 134141128) is 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane is c1ccc2c(N3CCC4(CCCCC4)CC3)cncc2c1.
What is the InChIKey of 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane?
The InChIKey is XYRRTQOHZRVRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-4-8-19(9-5-1)10-12-21(13-11-19)18-15-20-14-16-6-2-3-7-17(16)18/h2-3,6-7,14-15H,1,4-5,8-13H2.
What are the key properties of 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane?
3-isoquinolin-4-yl-3-azaspiro[5.5]undecane has a molecular weight of 280.41 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-3-azaspiro[5.5]undecane is sourced from PubChem (CID 134141128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).