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

C33H30N4O4S — CID 175630310

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid (PubChem CID 175630310) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid
• PubChem CID: 175630310
• Molecular Formula: C33H30N4O4S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.20
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid
• SMILES: CCCOc1cccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C
• InChI: InChI=1S/C33H30N4O4S/c1-3-18-41-27-12-7-9-22(20(27)2)23-14-15-29(35-30(23)32(39)40)37-17-16-21-8-6-10-24(25(21)19-37)31(38)36-33-34-26-11-4-5-13-28(26)42-33/h4-15H,3,16-19H2,1-2H3,(H,39,40)(H,34,36,38)
• InChIKey: QLCKDQDAJPGYSI-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	6.97
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-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid (CID 175630310) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)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-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid is CCCOc1cccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C.

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

The InChIKey is QLCKDQDAJPGYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c1-3-18-41-27-12-7-9-22(20(27)2)23-14-15-29(35-30(23)32(39)40)37-17-16-21-8-6-10-24(25(21)19-37)31(38)36-33-34-26-11-4-5-13-28(26)42-33/h4-15H,3,16-19H2,1-2H3,(H,39,40)(H,34,36,38).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid has a molecular weight of 578.69 g/mol, XLogP of 6.97, 8 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-(2-methyl-3-propoxyphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 175630310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).