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

C37H35N7O4S — CID 71554079

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554079) has the molecular formula C37H35N7O4S and a molecular weight of 673.80 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 71554079
• Molecular Formula: C37H35N7O4S
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.25
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CN(C)CCOc1ccccc1Cn1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1
• InChI: InChI=1S/C37H35N7O4S/c1-42(2)18-19-48-31-12-5-3-8-25(31)21-44-22-26(20-38-44)27-14-15-33(40-34(27)36(46)47)43-17-16-24-9-7-10-28(29(24)23-43)35(45)41-37-39-30-11-4-6-13-32(30)49-37/h3-15,20,22H,16-19,21,23H2,1-2H3,(H,46,47)(H,39,41,45)
• InChIKey: ORMVVIKLYQZJSF-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[2-[2-(dimethylamino)ethoxy]phenyl]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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554079) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]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-[[2-[2-(dimethylamino)ethoxy]phenyl]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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is CN(C)CCOc1ccccc1Cn1cc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cn1.

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

The InChIKey is ORMVVIKLYQZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O4S/c1-42(2)18-19-48-31-12-5-3-8-25(31)21-44-22-26(20-38-44)27-14-15-33(40-34(27)36(46)47)43-17-16-24-9-7-10-28(29(24)23-43)35(45)41-37-39-30-11-4-6-13-32(30)49-37/h3-15,20,22H,16-19,21,23H2,1-2H3,(H,46,47)(H,39,41,45).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 673.80 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).