6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid

C34H25N7O3S — CID 71553812

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid (PubChem CID 71553812) has the molecular formula C34H25N7O3S and a molecular weight of 611.69 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-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-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid
• PubChem CID: 71553812
• Molecular Formula: C34H25N7O3S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.17
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid
• SMILES: N#Cc1nn(Cc2ccccc2)cc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C34H25N7O3S/c35-17-28-26(20-41(39-28)18-21-7-2-1-3-8-21)23-13-14-30(37-31(23)33(43)44)40-16-15-22-9-6-10-24(25(22)19-40)32(42)38-34-36-27-11-4-5-12-29(27)45-34/h1-14,20H,15-16,18-19H2,(H,43,44)(H,36,38,42)
• InChIKey: OMYYCDWHOXJERQ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-benzyl-3-cyanopyrazol-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-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid (CID 71553812) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-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-benzyl-3-cyanopyrazol-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-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid is N#Cc1nn(Cc2ccccc2)cc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid?

The InChIKey is OMYYCDWHOXJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N7O3S/c35-17-28-26(20-41(39-28)18-21-7-2-1-3-8-21)23-13-14-30(37-31(23)33(43)44)40-16-15-22-9-6-10-24(25(22)19-40)32(42)38-34-36-27-11-4-5-12-29(27)45-34/h1-14,20H,15-16,18-19H2,(H,43,44)(H,36,38,42).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid has a molecular weight of 611.69 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-benzyl-3-cyanopyrazol-4-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 71553812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).