tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate

C39H44N6O3S — CID 89498292

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 89498292) has the molecular formula C39H44N6O3S and a molecular weight of 676.89 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 89498292
• Molecular Formula: C39H44N6O3S
• Molecular Weight: 676.89 g/mol
• Exact Mass: 676.32
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate
• SMILES: CCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC1CCCCC1
• InChI: InChI=1S/C39H44N6O3S/c1-5-32-29(22-40-45(32)23-25-12-7-6-8-13-25)27-18-19-34(42-35(27)37(47)48-39(2,3)4)44-21-20-26-14-11-15-28(30(26)24-44)36(46)43-38-41-31-16-9-10-17-33(31)49-38/h9-11,14-19,22,25H,5-8,12-13,20-21,23-24H2,1-4H3,(H,41,43,46)
• InChIKey: QGWCRSGDRPPWLZ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.89
LogP ≤ 5	8.47
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-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate (CID 89498292) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate is CCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC1CCCCC1.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is QGWCRSGDRPPWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N6O3S/c1-5-32-29(22-40-45(32)23-25-12-7-6-8-13-25)27-18-19-34(42-35(27)37(47)48-39(2,3)4)44-21-20-26-14-11-15-28(30(26)24-44)36(46)43-38-41-31-16-9-10-17-33(31)49-38/h9-11,14-19,22,25H,5-8,12-13,20-21,23-24H2,1-4H3,(H,41,43,46).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 676.89 g/mol, XLogP of 8.47, 8 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-(cyclohexylmethyl)-5-ethylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).