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

C32H30N6O4S — CID 89498107

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498107) has the molecular formula C32H30N6O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(oxan-2-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-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 89498107
• Molecular Formula: C32H30N6O4S
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.20
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(CC4CCCCO4)c3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C32H30N6O4S/c39-30(36-32-34-26-9-1-2-10-27(26)43-32)24-8-5-6-20-13-14-37(19-25(20)24)28-12-11-23(29(35-28)31(40)41)21-16-33-38(17-21)18-22-7-3-4-15-42-22/h1-2,5-6,8-12,16-17,22H,3-4,7,13-15,18-19H2,(H,40,41)(H,34,36,39)
• InChIKey: BCHUMHCNABWKFT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 122.47 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	594.70
LogP ≤ 5	5.64
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-(oxan-2-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-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498107) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(oxan-2-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-(oxan-2-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-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(CC4CCCCO4)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-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is BCHUMHCNABWKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O4S/c39-30(36-32-34-26-9-1-2-10-27(26)43-32)24-8-5-6-20-13-14-37(19-25(20)24)28-12-11-23(29(35-28)31(40)41)21-16-33-38(17-21)18-22-7-3-4-15-42-22/h1-2,5-6,8-12,16-17,22H,3-4,7,13-15,18-19H2,(H,40,41)(H,34,36,39).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 594.70 g/mol, XLogP of 5.64, 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-(oxan-2-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).