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

C33H26N6O4S — CID 71553390

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553390) has the molecular formula C33H26N6O4S and a molecular weight of 602.68 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 71553390
• Molecular Formula: C33H26N6O4S
• Molecular Weight: 602.68 g/mol
• Exact Mass: 602.17
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccc(O)cc4)c3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C33H26N6O4S/c40-23-10-8-20(9-11-23)17-39-18-22(16-34-39)24-12-13-29(36-30(24)32(42)43)38-15-14-21-4-3-5-25(26(21)19-38)31(41)37-33-35-27-6-1-2-7-28(27)44-33/h1-13,16,18,40H,14-15,17,19H2,(H,42,43)(H,35,37,41)
• InChIKey: VGZOLYGHENQJGT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 133.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
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-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553390) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]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-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccc(O)cc4)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-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is VGZOLYGHENQJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O4S/c40-23-10-8-20(9-11-23)17-39-18-22(16-34-39)24-12-13-29(36-30(24)32(42)43)38-15-14-21-4-3-5-25(26(21)19-38)31(41)37-33-35-27-6-1-2-7-28(27)44-33/h1-13,16,18,40H,14-15,17,19H2,(H,42,43)(H,35,37,41).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 602.68 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 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-[(4-hydroxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).