5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C17H19N3O — CID 149456690

IUPAC5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCCC1CCN(C2=C(C#N)C(=O)Cc3cnccc32)CC1
InChIInChI=1S/C17H19N3O/c1-2-12-4-7-20(8-5-12)17-14-3-6-19-11-13(14)9-16(21)15(17)10-18/h3,6,11-12H,2,4-5,7-9H2,1H3
InChIKeyYYRUNHCUEFUISN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.56
Rot. Bonds2

About 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 149456690) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID149456690
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCCC1CCN(C2=C(C#N)C(=O)Cc3cnccc32)CC1
InChIInChI=1S/C17H19N3O/c1-2-12-4-7-20(8-5-12)17-14-3-6-19-11-13(14)9-16(21)15(17)10-18/h3,6,11-12H,2,4-5,7-9H2,1H3
InChIKeyYYRUNHCUEFUISN-UHFFFAOYSA-N
XLogP2.56
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 149456690) is 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is CCC1CCN(C2=C(C#N)C(=O)Cc3cnccc32)CC1.
What is the InChIKey of 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is YYRUNHCUEFUISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-12-4-7-20(8-5-12)17-14-3-6-19-11-13(14)9-16(21)15(17)10-18/h3,6,11-12H,2,4-5,7-9H2,1H3.
What are the key properties of 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 149456690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).