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

C50H66N8O10S2 — CID 121396666

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane (PubChem CID 121396666) has the molecular formula C50H66N8O10S2 and a molecular weight of 1003.26 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]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)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane
• PubChem CID: 121396666
• Molecular Formula: C50H66N8O10S2
• Molecular Weight: 1003.26 g/mol
• Exact Mass: 1002.43
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane
• SMILES: C.Cc1c(-c2ccc(N3CCc4c(OCCNCCC(=O)O)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(C)CC(C)(CC(OCCN(C)CCS(=O)(=O)O)C1)C2
• InChI: InChI=1S/C49H62N8O10S2.CH4/c1-31-23-48(3)25-33(66-21-18-55(4)19-22-69(63,64)65)26-49(24-31,29-48)30-57-32(2)37(27-51-57)35-10-12-42(53-44(35)46(61)62)56-17-14-34-38(28-56)36(9-11-40(34)67-20-16-50-15-13-43(58)59)45(60)54-47-52-39-7-5-6-8-41(39)68-47;/h5-12,27,31,33,50H,13-26,28-30H2,1-4H3,(H,58,59)(H,61,62)(H,52,54,60)(H,63,64,65);1H4
• InChIKey: WHHVRLHBBAIUNF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 238.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.26
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]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)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane (CID 121396666) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]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)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]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)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane is C.Cc1c(-c2ccc(N3CCc4c(OCCNCCC(=O)O)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC(C)CC(C)(CC(OCCN(C)CCS(=O)(=O)O)C1)C2.

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

The InChIKey is WHHVRLHBBAIUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N8O10S2.CH4/c1-31-23-48(3)25-33(66-21-18-55(4)19-22-69(63,64)65)26-49(24-31,29-48)30-57-32(2)37(27-51-57)35-10-12-42(53-44(35)46(61)62)56-17-14-34-38(28-56)36(9-11-40(34)67-20-16-50-15-13-43(58)59)45(60)54-47-52-39-7-5-6-8-41(39)68-47;/h5-12,27,31,33,50H,13-26,28-30H2,1-4H3,(H,58,59)(H,61,62)(H,52,54,60)(H,63,64,65);1H4.

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane has a molecular weight of 1003.26 g/mol, XLogP of 7.27, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-(2-carboxyethylamino)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl(2-sulfoethyl)amino]ethoxy]-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;methane is sourced from PubChem (CID 121396666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).