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

C32H25N7O3S — CID 71553299

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553299) has the molecular formula C32H25N7O3S and a molecular weight of 587.67 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(pyridin-4-ylmethyl)pyrazol-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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 71553299
• Molecular Formula: C32H25N7O3S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.17
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccncc4)c3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C32H25N7O3S/c40-30(37-32-35-26-6-1-2-7-27(26)43-32)24-5-3-4-21-12-15-38(19-25(21)24)28-9-8-23(29(36-28)31(41)42)22-16-34-39(18-22)17-20-10-13-33-14-11-20/h1-11,13-14,16,18H,12,15,17,19H2,(H,41,42)(H,35,37,40)
• InChIKey: WBCFKELVKOCTOB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.51
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-(pyridin-4-ylmethyl)pyrazol-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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553299) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(pyridin-4-ylmethyl)pyrazol-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-(pyridin-4-ylmethyl)pyrazol-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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccncc4)c3)c(C(=O)O)n1)CC2.

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

The InChIKey is WBCFKELVKOCTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N7O3S/c40-30(37-32-35-26-6-1-2-7-27(26)43-32)24-5-3-4-21-12-15-38(19-25(21)24)28-9-8-23(29(36-28)31(41)42)22-16-34-39(18-22)17-20-10-13-33-14-11-20/h1-11,13-14,16,18H,12,15,17,19H2,(H,41,42)(H,35,37,40).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 587.67 g/mol, XLogP of 5.51, 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-(pyridin-4-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).