6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C₁₃₆H₁₅₁N₁₉O₁₃S₃ — CID 158859207

About 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 158859207) has the molecular formula C₁₃₆H₁₅₁N₁₉O₁₃S₃ and a molecular weight of 2356.02 g/mol. Its IUPAC name is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 158859207
• Molecular Formula: C₁₃₆H₁₅₁N₁₉O₁₃S₃
• Molecular Weight: 2356.02 g/mol
• Exact Mass: 2354.09
• IUPAC Name: 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CNCCCc1cc2c(c(C(=O)Nc3nc4ccccc4s3)c1)CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OC(C)(C)C)(C6)C5)c3C)c(C(=O)O)n1)CC2.Cc1c(-c2ccc(-c3ccc4c[n+]([O-])cc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cncc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2
• InChI: InChI=1S/C48H59N7O4S.C44H46N6O5S.C44H46N6O4S/c1-30-35(21-50-55(30)29-47-24-45(5)23-46(6,25-47)27-48(26-45,28-47)59-44(2,3)4)33-14-15-39(52-40(33)42(57)58)54-18-16-32-19-31(11-10-17-49-7)20-34(36(32)22-54)41(56)53-43-51-37-12-8-9-13-38(37)60-43;1-26-31(16-45-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)55-40(2,3)4)29-13-14-33(46-36(29)38(52)53)27-11-12-28-17-49(54)18-32(30(28)15-27)37(51)48-39-47-34-9-7-8-10-35(34)56-39;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-13-14-33(47-36(29)38(52)53)27-11-12-28-16-45-17-32(30(28)15-27)37(51)49-39-48-34-9-7-8-10-35(34)55-39/h8-9,12-15,19-21,49H,10-11,16-18,22-29H2,1-7H3,(H,57,58)(H,51,53,56);7-18H,19-25H2,1-6H3,(H,52,53)(H,47,48,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51)
• InChIKey: NDKLBISACNXRGT-UHFFFAOYSA-N
• XLogP: 28.63
• TPSA: 412.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2356.02
LogP ≤ 5	28.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 158859207) is 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CNCCCc1cc2c(c(C(=O)Nc3nc4ccccc4s3)c1)CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OC(C)(C)C)(C6)C5)c3C)c(C(=O)O)n1)CC2.Cc1c(-c2ccc(-c3ccc4c[n+]([O-])cc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cncc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.

What is the InChIKey of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is NDKLBISACNXRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N7O4S.C44H46N6O5S.C44H46N6O4S/c1-30-35(21-50-55(30)29-47-24-45(5)23-46(6,25-47)27-48(26-45,28-47)59-44(2,3)4)33-14-15-39(52-40(33)42(57)58)54-18-16-32-19-31(11-10-17-49-7)20-34(36(32)22-54)41(56)53-43-51-37-12-8-9-13-38(37)60-43;1-26-31(16-45-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)55-40(2,3)4)29-13-14-33(46-36(29)38(52)53)27-11-12-28-17-49(54)18-32(30(28)15-27)37(51)48-39-47-34-9-7-8-10-35(34)56-39;1-26-31(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-13-14-33(47-36(29)38(52)53)27-11-12-28-16-45-17-32(30(28)15-27)37(51)49-39-48-34-9-7-8-10-35(34)55-39/h8-9,12-15,19-21,49H,10-11,16-18,22-29H2,1-7H3,(H,57,58)(H,51,53,56);7-18H,19-25H2,1-6H3,(H,52,53)(H,47,48,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51).

What are the key properties of 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 2356.02 g/mol, XLogP of 28.63, 28 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,3-benzothiazol-2-ylcarbamoyl)isoquinolin-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[3-(methylamino)propyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2-oxidoisoquinolin-2-ium-6-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158859207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158859207 — identifiers, structure, computed properties (public domain)

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