5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

C20H21N3O2 — CID 46664173

IUPAC5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O2/c1-13-17(14(2)22-20(25)18(13)11-21)7-8-19(24)23-10-9-15-5-3-4-6-16(15)12-23/h3-6H,7-10,12H2,1-2H3,(H,22,25)
InChIKeyPNZMETKTMKQFCA-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.38
Rot. Bonds3

About 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 46664173) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID46664173
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O2/c1-13-17(14(2)22-20(25)18(13)11-21)7-8-19(24)23-10-9-15-5-3-4-6-16(15)12-23/h3-6H,7-10,12H2,1-2H3,(H,22,25)
InChIKeyPNZMETKTMKQFCA-UHFFFAOYSA-N
XLogP2.38
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile with MolForge

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 55385472
5-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 9268152
5-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46559612
4,6-dimethyl-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 41143827
4,6-dimethyl-5-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile;hydrochloride
CID 119260202
5-[3-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 55863025
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
5-[3-[(3S,4R)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 97001515
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[2-(2,2,2-trifluoroethylamino)phenyl]propanamide
CID 47829818
4,6-dimethyl-2-oxo-5-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]-1H-pyridine-3-carbonitrile
CID 26766556
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 46664173) is 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is PNZMETKTMKQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-13-17(14(2)22-20(25)18(13)11-21)7-8-19(24)23-10-9-15-5-3-4-6-16(15)12-23/h3-6H,7-10,12H2,1-2H3,(H,22,25).
What are the key properties of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 46664173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).