(3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C23H24N4O3 — CID 90452155

IUPAC(3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3cnc(C)cn3)C1C2
InChIInChI=1S/C23H24N4O3/c1-3-29-22-21(17-7-5-4-6-16(17)11-26-22)23(28)27-13-15-8-18(27)19(9-15)30-20-12-24-14(2)10-25-20/h4-7,10-12,15,18-19H,3,8-9,13H2,1-2H3
InChIKeyZTWLIABFRVPTCK-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.41
Rot. Bonds5

About (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 90452155) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID90452155
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3cnc(C)cn3)C1C2
InChIInChI=1S/C23H24N4O3/c1-3-29-22-21(17-7-5-4-6-16(17)11-26-22)23(28)27-13-15-8-18(27)19(9-15)30-20-12-24-14(2)10-25-20/h4-7,10-12,15,18-19H,3,8-9,13H2,1-2H3
InChIKeyZTWLIABFRVPTCK-UHFFFAOYSA-N
XLogP3.41
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 45259003
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
(3-Ethoxy-6-methylpyridin-2-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 86270574
(3-Ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 86271692
(3-Ethoxyisoquinolin-4-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 86271785
(7-Ethoxyquinolin-8-yl)-[6-[5-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 86271786
(3-ethoxyisoquinolin-4-yl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411329
(3-Ethoxyisoquinolin-4-yl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90413055
US9611277, Example 93
CID 117637444
US9611262, Example 13
CID 118939710
US9611262, Example 56
CID 118939790
US9611262, Example 170
CID 118940710

Frequently Asked Questions

What is the IUPAC name of (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 90452155) is (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CCOc1ncc2ccccc2c1C(=O)N1CC2CC(Oc3cnc(C)cn3)C1C2.
What is the InChIKey of (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ZTWLIABFRVPTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-3-29-22-21(17-7-5-4-6-16(17)11-26-22)23(28)27-13-15-8-18(27)19(9-15)30-20-12-24-14(2)10-25-20/h4-7,10-12,15,18-19H,3,8-9,13H2,1-2H3.
What are the key properties of (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 404.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyisoquinolin-4-yl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 90452155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).