6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one

C23H22N6O2 — CID 7200055

IUPAC6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1
InChIInChI=1S/C23H22N6O2/c1-15-10-16(2)12-18(11-15)29-22-21(25-26-29)23(31)27(14-24-22)13-20(30)28-9-5-7-17-6-3-4-8-19(17)28/h3-4,6,8,10-12,14H,5,7,9,13H2,1-2H3
InChIKeyRGDYKXWHLNZSLW-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.57
Rot. Bonds3

About 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one

6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7200055) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7200055
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1
InChIInChI=1S/C23H22N6O2/c1-15-10-16(2)12-18(11-15)29-22-21(25-26-29)23(31)27(14-24-22)13-20(30)28-9-5-7-17-6-3-4-8-19(17)28/h3-4,6,8,10-12,14H,5,7,9,13H2,1-2H3
InChIKeyRGDYKXWHLNZSLW-UHFFFAOYSA-N
XLogP2.57
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 27559360
3-[(4-chlorophenyl)methyl]-6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869504
1-(4-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16798461
1-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16799450
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylethanone
CID 18554461
6-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dimethylpyrazolo[4,3-d]pyrimidin-7-one
CID 39890764
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846658
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5,6-dimethyl-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932001
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 1088466
N-(5-methyl-1,2-oxazol-3-yl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111159

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one (CID 7200055) is 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one is Cc1cc(C)cc(-n2nnc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)c1.
What is the InChIKey of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RGDYKXWHLNZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-10-16(2)12-18(11-15)29-22-21(25-26-29)23(31)27(14-24-22)13-20(30)28-9-5-7-17-6-3-4-8-19(17)28/h3-4,6,8,10-12,14H,5,7,9,13H2,1-2H3.
What are the key properties of 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one?
6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 414.47 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(3,5-dimethylphenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7200055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).