6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

C46H60N9O4S+ — CID 170595665

About 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 170595665) has the molecular formula C46H60N9O4S+ and a molecular weight of 835.11 g/mol. Its IUPAC name is 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 170595665
• Molecular Formula: C46H60N9O4S+
• Molecular Weight: 835.11 g/mol
• Exact Mass: 834.45
• IUPAC Name: 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3ccc(-c4cnn(CC56CC(C)(C)CC(OCC[NH+]7CCCC7)(CC(C)(C)C5)C6)c4C)c(C(=O)O)n3)nc2c1
• InChI: InChI=1S/C46H59N9O4S/c1-29-32-11-10-18-54(40(32)52-51-39(29)50-42-48-35-21-31(58-7)12-14-36(35)60-42)37-15-13-33(38(49-37)41(56)57)34-22-47-55(30(34)2)28-45-23-43(3,4)25-46(27-45,26-44(5,6)24-45)59-20-19-53-16-8-9-17-53/h12-15,21-22H,8-11,16-20,23-28H2,1-7H3,(H,56,57)(H,48,50,51)/p+1
• InChIKey: YCVMBYHUTZXPIY-UHFFFAOYSA-O
• XLogP: 7.95
• TPSA: 144.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.11
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 170595665) is 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is COc1ccc2sc(Nc3nnc4c(c3C)CCCN4c3ccc(-c4cnn(CC56CC(C)(C)CC(OCC[NH+]7CCCC7)(CC(C)(C)C5)C6)c4C)c(C(=O)O)n3)nc2c1.

What is the InChIKey of 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is YCVMBYHUTZXPIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H59N9O4S/c1-29-32-11-10-18-54(40(32)52-51-39(29)50-42-48-35-21-31(58-7)12-14-36(35)60-42)37-15-13-33(38(49-37)41(56)57)34-22-47-55(30(34)2)28-45-23-43(3,4)25-46(27-45,26-44(5,6)24-45)59-20-19-53-16-8-9-17-53/h12-15,21-22H,8-11,16-20,23-28H2,1-7H3,(H,56,57)(H,48,50,51)/p+1.

What are the key properties of 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 835.11 g/mol, XLogP of 7.95, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[5-methyl-1-[[3,3,7,7-tetramethyl-5-(2-pyrrolidin-1-ium-1-ylethoxy)-1-bicyclo[3.3.1]nonanyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170595665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).