2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H21N5O2 — CID 51363612

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCCc4ccccc43)c(=O)n12
InChIInChI=1S/C23H21N5O2/c1-16-24-19(17-8-3-2-4-9-17)14-21-25-27(23(30)28(16)21)15-22(29)26-13-7-11-18-10-5-6-12-20(18)26/h2-6,8-10,12,14H,7,11,13,15H2,1H3
InChIKeyXPYLKIHIGPKJMK-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.85
Rot. Bonds3

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 51363612) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID51363612
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCCc4ccccc43)c(=O)n12
InChIInChI=1S/C23H21N5O2/c1-16-24-19(17-8-3-2-4-9-17)14-21-25-27(23(30)28(16)21)15-22(29)26-13-7-11-18-10-5-6-12-20(18)26/h2-6,8-10,12,14H,7,11,13,15H2,1H3
InChIKeyXPYLKIHIGPKJMK-UHFFFAOYSA-N
XLogP2.85
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-pyridin-2-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 53156812
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-6-phenylpyrimidin-4-one
CID 7747963
5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95099046
2-[2-oxo-2-(6-propan-2-yl-3,4-dihydro-2H-quinolin-1-yl)ethyl]-6-phenylpyridazin-3-one
CID 55873032
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 90517683
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50847281
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 2433301
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-(4-fluorophenyl)pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 29279136
2-(4-bromophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 53331023
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-10-methyl-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
CID 1435083
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95099050
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-(3,4-dimethylphenyl)pyridazin-3-one
CID 7666246

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 51363612) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCCc4ccccc43)c(=O)n12.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is XPYLKIHIGPKJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-16-24-19(17-8-3-2-4-9-17)14-21-25-27(23(30)28(16)21)15-22(29)26-13-7-11-18-10-5-6-12-20(18)26/h2-6,8-10,12,14H,7,11,13,15H2,1H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 399.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methyl-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 51363612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).