6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid

C38H38N4O4S — CID 89498346

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 89498346) has the molecular formula C38H38N4O4S and a molecular weight of 646.81 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 89498346
• Molecular Formula: C38H38N4O4S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.26
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCCC(C)(C)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C38H38N4O4S/c1-23-26(11-7-14-31(23)46-25-10-8-19-38(2,3)21-25)27-16-17-33(40-34(27)36(44)45)42-20-18-24-9-6-12-28(29(24)22-42)35(43)41-37-39-30-13-4-5-15-32(30)47-37/h4-7,9,11-17,25H,8,10,18-22H2,1-3H3,(H,44,45)(H,39,41,43)
• InChIKey: CGYKENUKXWMQSX-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 89498346) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]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-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCCC(C)(C)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

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

The InChIKey is CGYKENUKXWMQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4S/c1-23-26(11-7-14-31(23)46-25-10-8-19-38(2,3)21-25)27-16-17-33(40-34(27)36(44)45)42-20-18-24-9-6-12-28(29(24)22-42)35(43)41-37-39-30-13-4-5-15-32(30)47-37/h4-7,9,11-17,25H,8,10,18-22H2,1-3H3,(H,44,45)(H,39,41,43).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 646.81 g/mol, XLogP of 8.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(3,3-dimethylcyclohexyl)oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).