4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile

C20H21N3O2 — CID 156637792

IUPAC4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile
SMILESCCOc1cc(C(C)N2CCc3c(C)cccc3C2=O)ncc1C#N
InChIInChI=1S/C20H21N3O2/c1-4-25-19-10-18(22-12-15(19)11-21)14(3)23-9-8-16-13(2)6-5-7-17(16)20(23)24/h5-7,10,12,14H,4,8-9H2,1-3H3
InChIKeyFXZMLAULRCNQAT-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.42
Rot. Bonds4

About 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile

4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile (PubChem CID 156637792) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile
PubChem CID156637792
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile
SMILESCCOc1cc(C(C)N2CCc3c(C)cccc3C2=O)ncc1C#N
InChIInChI=1S/C20H21N3O2/c1-4-25-19-10-18(22-12-15(19)11-21)14(3)23-9-8-16-13(2)6-5-7-17(16)20(23)24/h5-7,10,12,14H,4,8-9H2,1-3H3
InChIKeyFXZMLAULRCNQAT-UHFFFAOYSA-N
XLogP3.42
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(5-ethenyl-6-oxo-4-prop-1-en-2-yl-2,3-dihydropyridin-1-yl)ethyl]-4-ethoxypyridine-3-carbonitrile
CID 156637791
6-[1-[4-(1-bromoethenyl)-5-ethenyl-6-oxo-2,3-dihydropyridin-1-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
CID 156637750
4-ethoxy-6-[(1S)-1-[5-(6-fluoro-2-methyl-3-pyridinyl)-7-[2-[(2S)-4-hydroxy-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile
CID 156637722
4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(pyrrolidin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]pyridine-3-carbonitrile
CID 167107928
4-ethoxy-6-(1-hydroxypropyl)pyridine-3-carbonitrile
CID 163464520
4-ethoxy-6-[(1S)-1-[7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxo-5-(piperazin-1-ylmethyl)spiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]pyridine-3-carbonitrile
CID 167107884
6-[(1S)-1-[5-[(3,3-difluoroazetidin-1-yl)methyl]-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
CID 167107545
6-[1-[5-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)-7-[[2-(methylamino)imidazol-1-yl]methyl]-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile
CID 170300337
2-[(1S)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-5-(2-methylpyrazol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 165154132
tert-butyl N-[1-[[2-[1-(5-cyano-4-ethoxy-2-pyridinyl)ethyl]-5-(methoxymethyl)-1-oxospiro[3H-isoquinoline-4,1'-cyclobutane]-7-yl]methyl]imidazol-2-yl]-N-methylcarbamate
CID 167107700
5-(1,3-dimethylpyrazol-4-yl)-2-[(1R)-1-(4-ethoxy-5-isocyano-2-pyridinyl)ethyl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 165154101
5-bromo-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[1-(5-isocyano-4-methyl-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 167669787

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile?
The IUPAC name of 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile (CID 156637792) is 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile is CCOc1cc(C(C)N2CCc3c(C)cccc3C2=O)ncc1C#N.
What is the InChIKey of 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile?
The InChIKey is FXZMLAULRCNQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-4-25-19-10-18(22-12-15(19)11-21)14(3)23-9-8-16-13(2)6-5-7-17(16)20(23)24/h5-7,10,12,14H,4,8-9H2,1-3H3.
What are the key properties of 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile?
4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-[1-(5-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 156637792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).