3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone

C19H25N5O3S — CID 110214206

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
SMILESCc1nn(C)cc1C1CC(C(=O)N2CCc3ccccc3C2)N(C)S(=O)(=O)N1
InChIInChI=1S/C19H25N5O3S/c1-13-16(12-22(2)20-13)17-10-18(23(3)28(26,27)21-17)19(25)24-9-8-14-6-4-5-7-15(14)11-24/h4-7,12,17-18,21H,8-11H2,1-3H3
InChIKeyWMETXMMAGLEKCK-UHFFFAOYSA-N
MW403.51 g/mol
LogP0.89
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone (PubChem CID 110214206) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
PubChem CID110214206
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone
SMILESCc1nn(C)cc1C1CC(C(=O)N2CCc3ccccc3C2)N(C)S(=O)(=O)N1
InChIInChI=1S/C19H25N5O3S/c1-13-16(12-22(2)20-13)17-10-18(23(3)28(26,27)21-17)19(25)24-9-8-14-6-4-5-7-15(14)11-24/h4-7,12,17-18,21H,8-11H2,1-3H3
InChIKeyWMETXMMAGLEKCK-UHFFFAOYSA-N
XLogP0.89
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797881
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261
3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
CID 5087204
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-methylphenyl)pyrazolidin-3-yl]methanone
CID 75605811
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 71884806
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 82584257
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
CID 110680042
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone (CID 110214206) is 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone is Cc1nn(C)cc1C1CC(C(=O)N2CCc3ccccc3C2)N(C)S(=O)(=O)N1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
The InChIKey is WMETXMMAGLEKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-13-16(12-22(2)20-13)17-10-18(23(3)28(26,27)21-17)19(25)24-9-8-14-6-4-5-7-15(14)11-24/h4-7,12,17-18,21H,8-11H2,1-3H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone has a molecular weight of 403.51 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinan-3-yl]methanone is sourced from PubChem (CID 110214206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).