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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-6-[[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]oxy]pyridine-3-carboxamide;hydrochloride
CID 69084721
6-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pyridine-3-carbonitrile
CID 24693753
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]nonanoic acid
CID 69038933
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10763865
butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
CID 152590410
ethyl 3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoate
CID 66818619
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10811316
2-[3,5-dichloro-4-[[2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
CID 174177577
tert-butyl 4-[3,5-bis[(5-cyano-2-pyridinyl)oxy]benzoyl]piperazine-1-carboxylate
CID 66818611
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 159076818
4-[3-[(2,3-dioxo-4-pentylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]benzonitrile
CID 166103202

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).