6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

C21H26N6O2S — CID 58561244

IUPAC6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(N2CCc3c(N)cccc3C2)nc1
InChIInChI=1S/C21H26N6O2S/c1-14-21(15(2)25(3)24-14)26(4)30(28,29)17-8-9-20(23-12-17)27-11-10-18-16(13-27)6-5-7-19(18)22/h5-9,12H,10-11,13,22H2,1-4H3
InChIKeyGKWYRCLXFREPES-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.40
Rot. Bonds4

About 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide (PubChem CID 58561244) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
PubChem CID58561244
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(N2CCc3c(N)cccc3C2)nc1
InChIInChI=1S/C21H26N6O2S/c1-14-21(15(2)25(3)24-14)26(4)30(28,29)17-8-9-20(23-12-17)27-11-10-18-16(13-27)6-5-7-19(18)22/h5-9,12H,10-11,13,22H2,1-4H3
InChIKeyGKWYRCLXFREPES-UHFFFAOYSA-N
XLogP2.40
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide (CID 58561244) is 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(N2CCc3c(N)cccc3C2)nc1.
What is the InChIKey of 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The InChIKey is GKWYRCLXFREPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-14-21(15(2)25(3)24-14)26(4)30(28,29)17-8-9-20(23-12-17)27-11-10-18-16(13-27)6-5-7-19(18)22/h5-9,12H,10-11,13,22H2,1-4H3.
What are the key properties of 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide has a molecular weight of 426.55 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 58561244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).