6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C39H36N6O6S — CID 89498546

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498546) has the molecular formula C39H36N6O6S and a molecular weight of 716.82 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 89498546
• Molecular Formula: C39H36N6O6S
• Molecular Weight: 716.82 g/mol
• Exact Mass: 716.24
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC1COCCO1
• InChI: InChI=1S/C39H36N6O6S/c1-24-30(19-40-45(24)20-26-7-2-4-11-33(26)51-23-27-22-49-17-18-50-27)28-13-14-35(42-36(28)38(47)48)44-16-15-25-8-6-9-29(31(25)21-44)37(46)43-39-41-32-10-3-5-12-34(32)52-39/h2-14,19,27H,15-18,20-23H2,1H3,(H,47,48)(H,41,43,46)
• InChIKey: UKSNYCREWBUSKN-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 140.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.82
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498546) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1Cc1ccccc1OCC1COCCO1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is UKSNYCREWBUSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O6S/c1-24-30(19-40-45(24)20-26-7-2-4-11-33(26)51-23-27-22-49-17-18-50-27)28-13-14-35(42-36(28)38(47)48)44-16-15-25-8-6-9-29(31(25)21-44)37(46)43-39-41-32-10-3-5-12-34(32)52-39/h2-14,19,27H,15-18,20-23H2,1H3,(H,47,48)(H,41,43,46).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 716.82 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(1,4-dioxan-2-ylmethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).