6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid

C38H33N5O5S — CID 89498217

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid (PubChem CID 89498217) has the molecular formula C38H33N5O5S and a molecular weight of 671.78 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-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-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid
• PubChem CID: 89498217
• Molecular Formula: C38H33N5O5S
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.22
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid
• SMILES: CCOC(=O)c1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C38H33N5O5S/c1-3-48-37(47)31-20-28(23(2)43(31)21-24-10-5-4-6-11-24)26-16-17-33(40-34(26)36(45)46)42-19-18-25-12-9-13-27(29(25)22-42)35(44)41-38-39-30-14-7-8-15-32(30)49-38/h4-17,20H,3,18-19,21-22H2,1-2H3,(H,45,46)(H,39,41,44)
• InChIKey: DCHXJHQLHSYQHK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	7.21
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-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-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-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid (CID 89498217) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-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-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-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-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid is CCOC(=O)c1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(C)n1Cc1ccccc1.

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

The InChIKey is DCHXJHQLHSYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O5S/c1-3-48-37(47)31-20-28(23(2)43(31)21-24-10-5-4-6-11-24)26-16-17-33(40-34(26)36(45)46)42-19-18-25-12-9-13-27(29(25)22-42)35(44)41-38-39-30-14-7-8-15-32(30)49-38/h4-17,20H,3,18-19,21-22H2,1-2H3,(H,45,46)(H,39,41,44).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid has a molecular weight of 671.78 g/mol, XLogP of 7.21, 9 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-benzyl-5-ethoxycarbonyl-2-methylpyrrol-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89498217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).