2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione

C20H17ClN4O3 — CID 53088661

IUPAC2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(C(=O)N2CCc3ccccc3C2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H17ClN4O3/c1-23-18(26)17(22-25(20(23)28)16-8-6-15(21)7-9-16)19(27)24-11-10-13-4-2-3-5-14(13)12-24/h2-9H,10-12H2,1H3
InChIKeyOUYIKCLFKIQNJW-UHFFFAOYSA-N
MW396.83 g/mol
LogP1.78
Rot. Bonds2

About 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione

2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 53088661) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID53088661
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)c(C(=O)N2CCc3ccccc3C2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H17ClN4O3/c1-23-18(26)17(22-25(20(23)28)16-8-6-15(21)7-9-16)19(27)24-11-10-13-4-2-3-5-14(13)12-24/h2-9H,10-12H2,1H3
InChIKeyOUYIKCLFKIQNJW-UHFFFAOYSA-N
XLogP1.78
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

6-(4-benzylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088627
2-(4-chlorophenyl)-6-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088631
6-(azepane-1-carbonyl)-4-methyl-2-phenyl-1,2,4-triazine-3,5-dione
CID 53088770
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261
N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53008425
N-butyl-2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088619
2-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 53088667
3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 5087204
[5-(4-chloroanilino)-2H-triazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 50929198
2-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 53008450
2-(4-fluorophenyl)-4-methyl-6-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-1,2,4-triazine-3,5-dione
CID 95074830
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42443203

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 53088661) is 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)c(C(=O)N2CCc3ccccc3C2)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is OUYIKCLFKIQNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-23-18(26)17(22-25(20(23)28)16-8-6-15(21)7-9-16)19(27)24-11-10-13-4-2-3-5-14(13)12-24/h2-9H,10-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione?
2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 396.83 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 53088661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).