6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C65H78N14O9S — CID 171604485

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 171604485) has the molecular formula C65H78N14O9S and a molecular weight of 1231.49 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 171604485
• Molecular Formula: C65H78N14O9S
• Molecular Weight: 1231.49 g/mol
• Exact Mass: 1230.58
• IUPAC Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(N(CCCCCn2cc(COCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)nn2)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C65H78N14O9S/c1-41-29-54(72-73-57(41)70-61-68-48-14-8-9-16-52(48)89-61)77(53-20-18-45(56(69-53)60(84)85)47-31-67-78(42(47)2)40-64-35-62(3)34-63(4,36-64)38-65(37-62,39-64)88-26-24-75(5)6)23-11-7-10-22-76-32-43(71-74-76)33-87-28-27-86-25-21-66-49-15-12-13-46-55(49)59(83)79(58(46)82)50-19-17-44(80)30-51(50)81/h8-9,12-16,18,20,29,31-32,50,66H,7,10-11,17,19,21-28,30,33-40H2,1-6H3,(H,84,85)(H,68,70,73)
• InChIKey: HGALHGOUXDLQCP-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 267.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.49
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 171604485) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1cc(N(CCCCCn2cc(COCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)CC3=O)C4=O)nn2)c2ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCN(C)C)(C6)C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is HGALHGOUXDLQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H78N14O9S/c1-41-29-54(72-73-57(41)70-61-68-48-14-8-9-16-52(48)89-61)77(53-20-18-45(56(69-53)60(84)85)47-31-67-78(42(47)2)40-64-35-62(3)34-63(4,36-64)38-65(37-62,39-64)88-26-24-75(5)6)23-11-7-10-22-76-32-43(71-74-76)33-87-28-27-86-25-21-66-49-15-12-13-46-55(49)59(83)79(58(46)82)50-19-17-44(80)30-51(50)81/h8-9,12-16,18,20,29,31-32,50,66H,7,10-11,17,19,21-28,30,33-40H2,1-6H3,(H,84,85)(H,68,70,73).

What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1231.49 g/mol, XLogP of 9.63, 28 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[4-[2-[2-[[2-(2,4-dioxocyclohexyl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]pentyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171604485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).