3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

C46H56N8O3S — CID 167692565

About 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid

3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (PubChem CID 167692565) has the molecular formula C46H56N8O3S and a molecular weight of 801.07 g/mol. Its IUPAC name is 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• PubChem CID: 167692565
• Molecular Formula: C46H56N8O3S
• Molecular Weight: 801.07 g/mol
• Exact Mass: 800.42
• IUPAC Name: 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid
• SMILES: Cc1ccc2sc(Cc3nnc4c(c3C)CCCN4c3ccc(-c4cnn(CC56CC7(C)CC(C)(C5)CC(OCCN5CCCC5)(C7)C6)c4C)c(C(=O)O)n3)nc2c1
• InChI: InChI=1S/C46H56N8O3S/c1-29-10-12-37-36(19-29)48-39(58-37)20-35-30(2)32-9-8-16-53(41(32)51-50-35)38-13-11-33(40(49-38)42(55)56)34-21-47-54(31(34)3)28-45-23-43(4)22-44(5,24-45)26-46(25-43,27-45)57-18-17-52-14-6-7-15-52/h10-13,19,21H,6-9,14-18,20,22-28H2,1-5H3,(H,55,56)
• InChIKey: XDZBXDCWHOCAHS-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 122.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.07
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid (CID 167692565) is 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is Cc1ccc2sc(Cc3nnc4c(c3C)CCCN4c3ccc(-c4cnn(CC56CC7(C)CC(C)(C5)CC(OCCN5CCCC5)(C7)C6)c4C)c(C(=O)O)n3)nc2c1.

What is the InChIKey of 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

The InChIKey is XDZBXDCWHOCAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O3S/c1-29-10-12-37-36(19-29)48-39(58-37)20-35-30(2)32-9-8-16-53(41(32)51-50-35)38-13-11-33(40(49-38)42(55)56)34-21-47-54(31(34)3)28-45-23-43(4)22-44(5,24-45)26-46(25-43,27-45)57-18-17-52-14-6-7-15-52/h10-13,19,21H,6-9,14-18,20,22-28H2,1-5H3,(H,55,56).

What are the key properties of 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid?

3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid has a molecular weight of 801.07 g/mol, XLogP of 8.87, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3,5-dimethyl-7-(2-pyrrolidin-1-ylethoxy)-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[4-methyl-3-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167692565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).