6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid

C33H32N6O4S — CID 71554613

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554613) has the molecular formula C33H32N6O4S and a molecular weight of 608.72 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-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-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 71554613
• Molecular Formula: C33H32N6O4S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.22
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1CCCOC1
• InChI: InChI=1S/C33H32N6O4S/c1-20-25(16-34-39(20)17-21-6-5-15-43-19-21)23-11-12-29(36-30(23)32(41)42)38-14-13-22-7-4-8-24(26(22)18-38)31(40)37-33-35-27-9-2-3-10-28(27)44-33/h2-4,7-12,16,21H,5-6,13-15,17-19H2,1H3,(H,41,42)(H,35,37,40)
• InChIKey: GXSMBNWKCTYDEF-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	5.80
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-[5-methyl-1-(oxan-3-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-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554613) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-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-[5-methyl-1-(oxan-3-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-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1CCCOC1.

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

The InChIKey is GXSMBNWKCTYDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O4S/c1-20-25(16-34-39(20)17-21-6-5-15-43-19-21)23-11-12-29(36-30(23)32(41)42)38-14-13-22-7-4-8-24(26(22)18-38)31(40)37-33-35-27-9-2-3-10-28(27)44-33/h2-4,7-12,16,21H,5-6,13-15,17-19H2,1H3,(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-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 608.72 g/mol, XLogP of 5.80, 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-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).