6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile

C20H21N3O2 — CID 68784945

IUPAC6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile
SMILESCCCCCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O
InChIInChI=1S/C20H21N3O2/c1-2-3-4-10-23-11-9-16-12-17(6-7-18(16)20(23)24)25-19-8-5-15(13-21)14-22-19/h5-8,12,14H,2-4,9-11H2,1H3
InChIKeyNAXIUODYIFHVED-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.93
Rot. Bonds6

About 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile

6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile (PubChem CID 68784945) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile
PubChem CID68784945
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile
SMILESCCCCCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O
InChIInChI=1S/C20H21N3O2/c1-2-3-4-10-23-11-9-16-12-17(6-7-18(16)20(23)24)25-19-8-5-15(13-21)14-22-19/h5-8,12,14H,2-4,9-11H2,1H3
InChIKeyNAXIUODYIFHVED-UHFFFAOYSA-N
XLogP3.93
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile (CID 68784945) is 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile is CCCCCN1CCc2cc(Oc3ccc(C#N)cn3)ccc2C1=O.
What is the InChIKey of 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile?
The InChIKey is NAXIUODYIFHVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-3-4-10-23-11-9-16-12-17(6-7-18(16)20(23)24)25-19-8-5-15(13-21)14-22-19/h5-8,12,14H,2-4,9-11H2,1H3.
What are the key properties of 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile?
6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile is sourced from PubChem (CID 68784945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).