tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate

C41H44N6O4S — CID 154620307

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 154620307) has the molecular formula C41H44N6O4S and a molecular weight of 716.91 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 154620307
• Molecular Formula: C41H44N6O4S
• Molecular Weight: 716.91 g/mol
• Exact Mass: 716.31
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC23CC4CC(CC(O)(C4)C2)C3)c1
• InChI: InChI=1S/C41H44N6O4S/c1-39(2,3)51-37(49)35-29(28-20-42-47(21-28)24-40-16-25-15-26(17-40)19-41(50,18-25)23-40)11-12-34(44-35)46-14-13-27-7-6-8-30(31(27)22-46)36(48)45-38-43-32-9-4-5-10-33(32)52-38/h4-12,20-21,25-26,50H,13-19,22-24H2,1-3H3,(H,43,45,48)
• InChIKey: BRVRMFUTMSLLIA-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.91
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate (CID 154620307) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC23CC4CC(CC(O)(C4)C2)C3)c1.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is BRVRMFUTMSLLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N6O4S/c1-39(2,3)51-37(49)35-29(28-20-42-47(21-28)24-40-16-25-15-26(17-40)19-41(50,18-25)23-40)11-12-34(44-35)46-14-13-27-7-6-8-30(31(27)22-46)36(48)45-38-43-32-9-4-5-10-33(32)52-38/h4-12,20-21,25-26,50H,13-19,22-24H2,1-3H3,(H,43,45,48).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 716.91 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-hydroxy-1-adamantyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 154620307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).