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

C37H40N6O5S — CID 89498007

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1
InChIInChI=1S/C37H40N6O5S/c1-24-28(21-38-43(24)23-37(48-20-19-47-2)16-6-3-7-17-37)26-13-14-32(40-33(26)35(45)46)42-18-15-25-9-8-10-27(29(25)22-42)34(44)41-36-39-30-11-4-5-12-31(30)49-36/h4-5,8-14,21H,3,6-7,15-20,22-23H2,1-2H3,(H,45,46)(H,39,41,44)
InChIKeyLNEMGYZRVYYAQA-UHFFFAOYSA-N
MW680.83 g/mol
LogP6.74
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethoxy)cyclohexyl]methyl]-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-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498007) has the molecular formula C37H40N6O5S and a molecular weight of 680.83 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethoxy)cyclohexyl]methyl]-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-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498007
Molecular FormulaC37H40N6O5S
Molecular Weight680.83 g/mol
Exact Mass680.28
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1
InChIInChI=1S/C37H40N6O5S/c1-24-28(21-38-43(24)23-37(48-20-19-47-2)16-6-3-7-17-37)26-13-14-32(40-33(26)35(45)46)42-18-15-25-9-8-10-27(29(25)22-42)34(44)41-36-39-30-11-4-5-12-31(30)49-36/h4-5,8-14,21H,3,6-7,15-20,22-23H2,1-2H3,(H,45,46)(H,39,41,44)
InChIKeyLNEMGYZRVYYAQA-UHFFFAOYSA-N
XLogP6.74
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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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-(2-methoxyethoxy)cyclohexyl]methyl]-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-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498007) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethoxy)cyclohexyl]methyl]-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-(2-methoxyethoxy)cyclohexyl]methyl]-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-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is LNEMGYZRVYYAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O5S/c1-24-28(21-38-43(24)23-37(48-20-19-47-2)16-6-3-7-17-37)26-13-14-32(40-33(26)35(45)46)42-18-15-25-9-8-10-27(29(25)22-42)34(44)41-36-39-30-11-4-5-12-31(30)49-36/h4-5,8-14,21H,3,6-7,15-20,22-23H2,1-2H3,(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-(2-methoxyethoxy)cyclohexyl]methyl]-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-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 680.83 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-methoxyethoxy)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).