5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile

C19H21N3O3 — CID 157201619

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)CO)ncc2CC1=O
InChIInChI=1S/C19H21N3O3/c20-9-14-16(24)7-12-10-21-15(17(25)11-23)8-13(12)18(14)22-5-3-19(1-2-19)4-6-22/h8,10,17,23,25H,1-7,11H2
InChIKeyJSXWGLVKTQXKIS-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.34
Rot. Bonds3

About 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157201619) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157201619
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)CO)ncc2CC1=O
InChIInChI=1S/C19H21N3O3/c20-9-14-16(24)7-12-10-21-15(17(25)11-23)8-13(12)18(14)22-5-3-19(1-2-19)4-6-22/h8,10,17,23,25H,1-7,11H2
InChIKeyJSXWGLVKTQXKIS-UHFFFAOYSA-N
XLogP1.34
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157201619) is 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(O)CO)ncc2CC1=O.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is JSXWGLVKTQXKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c20-9-14-16(24)7-12-10-21-15(17(25)11-23)8-13(12)18(14)22-5-3-19(1-2-19)4-6-22/h8,10,17,23,25H,1-7,11H2.
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157201619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).