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

C29H26N6O3S — CID 153489234

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid (PubChem CID 153489234) has the molecular formula C29H26N6O3S and a molecular weight of 538.63 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
• PubChem CID: 153489234
• Molecular Formula: C29H26N6O3S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.18
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
• SMILES: CCn1ncc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C
• InChI: InChI=1S/C29H26N6O3S/c1-3-35-17(2)21(15-30-35)19-11-12-25(32-26(19)28(37)38)34-14-13-18-7-6-8-20(22(18)16-34)27(36)33-29-31-23-9-4-5-10-24(23)39-29/h4-12,15H,3,13-14,16H2,1-2H3,(H,37,38)(H,31,33,36)
• InChIKey: CWMWUGFWBDCYGX-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.40
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-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid (CID 153489234) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-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-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid is CCn1ncc(-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-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid?

The InChIKey is CWMWUGFWBDCYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S/c1-3-35-17(2)21(15-30-35)19-11-12-25(32-26(19)28(37)38)34-14-13-18-7-6-8-20(22(18)16-34)27(36)33-29-31-23-9-4-5-10-24(23)39-29/h4-12,15H,3,13-14,16H2,1-2H3,(H,37,38)(H,31,33,36).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid has a molecular weight of 538.63 g/mol, XLogP of 5.40, 6 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-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 153489234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).