6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C37H40N6O4S — CID 89498111

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCC(C1CCCCC1)n1ncc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C
InChIInChI=1S/C37H40N6O4S/c1-23-28(21-38-43(23)31(18-20-47-2)25-9-4-3-5-10-25)26-15-16-33(40-34(26)36(45)46)42-19-17-24-11-8-12-27(29(24)22-42)35(44)41-37-39-30-13-6-7-14-32(30)48-37/h6-8,11-16,21,25,31H,3-5,9-10,17-20,22H2,1-2H3,(H,45,46)(H,39,41,44)
InChIKeySKHSPSKRCVMLKT-UHFFFAOYSA-N
MW664.83 g/mol
LogP7.53
Rot. Bonds10

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498111) has the molecular formula C37H40N6O4S and a molecular weight of 664.83 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498111
Molecular FormulaC37H40N6O4S
Molecular Weight664.83 g/mol
Exact Mass664.28
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCC(C1CCCCC1)n1ncc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C
InChIInChI=1S/C37H40N6O4S/c1-23-28(21-38-43(23)31(18-20-47-2)25-9-4-3-5-10-25)26-15-16-33(40-34(26)36(45)46)42-19-17-24-11-8-12-27(29(24)22-42)35(44)41-37-39-30-13-6-7-14-32(30)48-37/h6-8,11-16,21,25,31H,3-5,9-10,17-20,22H2,1-2H3,(H,45,46)(H,39,41,44)
InChIKeySKHSPSKRCVMLKT-UHFFFAOYSA-N
XLogP7.53
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498111) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCC(C1CCCCC1)n1ncc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is SKHSPSKRCVMLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O4S/c1-23-28(21-38-43(23)31(18-20-47-2)25-9-4-3-5-10-25)26-15-16-33(40-34(26)36(45)46)42-19-17-24-11-8-12-27(29(24)22-42)35(44)41-37-39-30-13-6-7-14-32(30)48-37/h6-8,11-16,21,25,31H,3-5,9-10,17-20,22H2,1-2H3,(H,45,46)(H,39,41,44).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 664.83 g/mol, XLogP of 7.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(1-cyclohexyl-3-methoxypropyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).