tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

C56H70FN7O8S — CID 121396908

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 121396908) has the molecular formula C56H70FN7O8S and a molecular weight of 1020.28 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 121396908
• Molecular Formula: C56H70FN7O8S
• Molecular Weight: 1020.28 g/mol
• Exact Mass: 1019.50
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCc4ccc(F)c(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C3)C2
• InChI: InChI=1S/C56H70FN7O8S/c1-34-37(25-58-64(34)33-55-28-53(11)27-54(12,29-55)31-56(30-53,32-55)69-24-23-63(48(67)71-51(5,6)7)49(68)72-52(8,9)10)36-18-20-42(60-44(36)46(66)70-50(2,3)4)62-22-21-35-17-19-39(57)43(38(35)26-62)45(65)61-47-59-40-15-13-14-16-41(40)73-47/h13-20,25H,21-24,26-33H2,1-12H3,(H,59,61,65)
• InChIKey: JPAAUCAXLJLVLO-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 167.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.28
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 121396908) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4ccc(F)c(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C3)C2.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is JPAAUCAXLJLVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70FN7O8S/c1-34-37(25-58-64(34)33-55-28-53(11)27-54(12,29-55)31-56(30-53,32-55)69-24-23-63(48(67)71-51(5,6)7)49(68)72-52(8,9)10)36-18-20-42(60-44(36)46(66)70-50(2,3)4)62-22-21-35-17-19-39(57)43(38(35)26-62)45(65)61-47-59-40-15-13-14-16-41(40)73-47/h13-20,25H,21-24,26-33H2,1-12H3,(H,59,61,65).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 1020.28 g/mol, XLogP of 12.08, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121396908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).