6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one

C21H20N4O2 — CID 135872230

IUPAC6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccccc2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N4O2/c26-19(25-13-12-15-6-4-5-9-17(15)14-25)11-10-18-21(27)22-20(24-23-18)16-7-2-1-3-8-16/h1-9H,10-14H2,(H,22,24,27)
InChIKeyGUAGOFIONMEELK-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.35
Rot. Bonds4

About 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135872230) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135872230
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccccc2)[nH]c1=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H20N4O2/c26-19(25-13-12-15-6-4-5-9-17(15)14-25)11-10-18-21(27)22-20(24-23-18)16-7-2-1-3-8-16/h1-9H,10-14H2,(H,22,24,27)
InChIKeyGUAGOFIONMEELK-UHFFFAOYSA-N
XLogP2.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871884
6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872225
3-(4-but-3-enoxyphenyl)-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868382
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872406
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 46664173
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propan-1-one
CID 110385647
3-(4-but-3-enoxyphenyl)-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-4H-1,2,4-triazin-5-one
CID 135868389
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one (CID 135872230) is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2ccccc2)[nH]c1=O)N1CCc2ccccc2C1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is GUAGOFIONMEELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-19(25-13-12-15-6-4-5-9-17(15)14-25)11-10-18-21(27)22-20(24-23-18)16-7-2-1-3-8-16/h1-9H,10-14H2,(H,22,24,27).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one?
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 360.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).