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

C35H38N6O3S — CID 89498029

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 89498029) has the molecular formula C35H38N6O3S and a molecular weight of 622.80 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)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-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 89498029
• Molecular Formula: C35H38N6O3S
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.27
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carboxylate
• SMILES: CC(C)(C)Cn1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C35H38N6O3S/c1-34(2,3)21-41-19-23(18-36-41)24-14-15-29(38-30(24)32(43)44-35(4,5)6)40-17-16-22-10-9-11-25(26(22)20-40)31(42)39-33-37-27-12-7-8-13-28(27)45-33/h7-15,18-19H,16-17,20-21H2,1-6H3,(H,37,39,42)
• InChIKey: HXGFTLRQIBSOGK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2,2-dimethylpropyl)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-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carboxylate (CID 89498029) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)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-(2,2-dimethylpropyl)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-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carboxylate is CC(C)(C)Cn1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cn1.

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

The InChIKey is HXGFTLRQIBSOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3S/c1-34(2,3)21-41-19-23(18-36-41)24-14-15-29(38-30(24)32(43)44-35(4,5)6)40-17-16-22-10-9-11-25(26(22)20-40)31(42)39-33-37-27-12-7-8-13-28(27)45-33/h7-15,18-19H,16-17,20-21H2,1-6H3,(H,37,39,42).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 622.80 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2,2-dimethylpropyl)pyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).