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

C46H57N9O3S — CID 167631975

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

6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 167631975) has the molecular formula C46H57N9O3S and a molecular weight of 816.09 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 167631975
• Molecular Formula: C46H57N9O3S
• Molecular Weight: 816.09 g/mol
• Exact Mass: 815.43
• IUPAC Name: 6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(Cc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCN(C)CC3)(C5)C4)c2C)c(C(=O)O)n1
• InChI: InChI=1S/C46H57N9O3S/c1-30-32-9-8-14-54(41(32)51-50-36(30)21-39-48-35-10-6-7-11-37(35)59-39)38-13-12-33(40(49-38)42(56)57)34-22-47-55(31(34)2)29-45-24-43(3)23-44(4,25-45)27-46(26-43,28-45)58-20-19-53-17-15-52(5)16-18-53/h6-7,10-13,22H,8-9,14-21,23-29H2,1-5H3,(H,56,57)
• InChIKey: NXYJBIQNBULGHS-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 125.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.09
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 167631975) is 6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(Cc2nc3ccccc3s2)nnc2c1CCCN2c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCN(C)CC3)(C5)C4)c2C)c(C(=O)O)n1.

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

The InChIKey is NXYJBIQNBULGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N9O3S/c1-30-32-9-8-14-54(41(32)51-50-36(30)21-39-48-35-10-6-7-11-37(35)59-39)38-13-12-33(40(49-38)42(56)57)34-22-47-55(31(34)2)29-45-24-43(3)23-44(4,25-45)27-46(26-43,28-45)58-20-19-53-17-15-52(5)16-18-53/h6-7,10-13,22H,8-9,14-21,23-29H2,1-5H3,(H,56,57).

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

6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 816.09 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(1,3-benzothiazol-2-ylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-3-[1-[[3,5-dimethyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167631975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).