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

C39H38N6O4S — CID 89498552

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-benzyl-3-(hydroxymethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 89498552) has the molecular formula C39H38N6O4S and a molecular weight of 686.84 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-benzyl-3-(hydroxymethyl)-5-methylpyrazol-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-benzyl-3-(hydroxymethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 89498552
• Molecular Formula: C39H38N6O4S
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.27
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-benzyl-3-(hydroxymethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)c(CO)nn1Cc1ccccc1
• InChI: InChI=1S/C39H38N6O4S/c1-24-34(31(23-46)43-45(24)21-25-11-6-5-7-12-25)28-17-18-33(41-35(28)37(48)49-39(2,3)4)44-20-19-26-13-10-14-27(29(26)22-44)36(47)42-38-40-30-15-8-9-16-32(30)50-38/h5-18,46H,19-23H2,1-4H3,(H,40,42,47)
• InChIKey: URULFNGUZANGKW-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	7.17
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-benzyl-3-(hydroxymethyl)-5-methylpyrazol-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-benzyl-3-(hydroxymethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 89498552) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-benzyl-3-(hydroxymethyl)-5-methylpyrazol-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-benzyl-3-(hydroxymethyl)-5-methylpyrazol-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-benzyl-3-(hydroxymethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)c(CO)nn1Cc1ccccc1.

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

The InChIKey is URULFNGUZANGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O4S/c1-24-34(31(23-46)43-45(24)21-25-11-6-5-7-12-25)28-17-18-33(41-35(28)37(48)49-39(2,3)4)44-20-19-26-13-10-14-27(29(26)22-44)36(47)42-38-40-30-15-8-9-16-32(30)50-38/h5-18,46H,19-23H2,1-4H3,(H,40,42,47).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-benzyl-3-(hydroxymethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 686.84 g/mol, XLogP of 7.17, 8 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-benzyl-3-(hydroxymethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).