6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane

C44H56N7O7PS — CID 121396760

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane (PubChem CID 121396760) has the molecular formula C44H56N7O7PS and a molecular weight of 858.01 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane
• PubChem CID: 121396760
• Molecular Formula: C44H56N7O7PS
• Molecular Weight: 858.01 g/mol
• Exact Mass: 857.37
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane
• SMILES: C.Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(C)CC(C)(CC(OCCNCCP(=O)(O)O)C1)C2
• InChI: InChI=1S/C43H52N7O7PS.CH4/c1-27-19-42(3)21-30(57-17-14-44-15-18-58(54,55)56)22-43(20-27,25-42)26-50-28(2)33(23-45-50)31-11-12-37(47-38(31)40(52)53)49-16-13-29-7-6-8-32(34(29)24-49)39(51)48-41-46-35-9-4-5-10-36(35)59-41;/h4-12,23,27,30,44H,13-22,24-26H2,1-3H3,(H,52,53)(H,46,48,51)(H2,54,55,56);1H4
• InChIKey: YERUKRYZUKNYFE-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 192.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.01
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane (CID 121396760) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane is C.Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(C)CC(C)(CC(OCCNCCP(=O)(O)O)C1)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane?

The InChIKey is YERUKRYZUKNYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N7O7PS.CH4/c1-27-19-42(3)21-30(57-17-14-44-15-18-58(54,55)56)22-43(20-27,25-42)26-50-28(2)33(23-45-50)31-11-12-37(47-38(31)40(52)53)49-16-13-29-7-6-8-32(34(29)24-49)39(51)48-41-46-35-9-4-5-10-36(35)59-41;/h4-12,23,27,30,44H,13-22,24-26H2,1-3H3,(H,52,53)(H,46,48,51)(H2,54,55,56);1H4.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane has a molecular weight of 858.01 g/mol, XLogP of 7.77, 14 rotatable bonds, 5 hydrogen bond donors, and 11 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-[[3,5-dimethyl-7-[2-(2-phosphonoethylamino)ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane is sourced from PubChem (CID 121396760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).