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

C39H36N6O3S — CID 89498136

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498136) has the molecular formula C39H36N6O3S and a molecular weight of 668.82 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-phenylcyclohexyl)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-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 89498136
• Molecular Formula: C39H36N6O3S
• Molecular Weight: 668.82 g/mol
• Exact Mass: 668.26
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(CC4(c5ccccc5)CCCCC4)c3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C39H36N6O3S/c46-36(43-38-41-32-14-5-6-15-33(32)49-38)30-13-9-10-26-18-21-44(24-31(26)30)34-17-16-29(35(42-34)37(47)48)27-22-40-45(23-27)25-39(19-7-2-8-20-39)28-11-3-1-4-12-28/h1,3-6,9-17,22-23H,2,7-8,18-21,24-25H2,(H,47,48)(H,41,43,46)
• InChIKey: DUIDJJWLULSDGN-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.82
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(1-phenylcyclohexyl)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-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498136) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-phenylcyclohexyl)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-[(1-phenylcyclohexyl)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-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(CC4(c5ccccc5)CCCCC4)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-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is DUIDJJWLULSDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O3S/c46-36(43-38-41-32-14-5-6-15-33(32)49-38)30-13-9-10-26-18-21-44(24-31(26)30)34-17-16-29(35(42-34)37(47)48)27-22-40-45(23-27)25-39(19-7-2-8-20-39)28-11-3-1-4-12-28/h1,3-6,9-17,22-23H,2,7-8,18-21,24-25H2,(H,47,48)(H,41,43,46).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 668.82 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(1-phenylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).