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

C34H28N6O4S — CID 89497970

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89497970) has the molecular formula C34H28N6O4S and a molecular weight of 616.70 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 89497970
• Molecular Formula: C34H28N6O4S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.19
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1
• InChI: InChI=1S/C34H28N6O4S/c1-44-24-8-4-6-21(16-24)18-40-19-23(17-35-40)25-12-13-30(37-31(25)33(42)43)39-15-14-22-7-5-9-26(27(22)20-39)32(41)38-34-36-28-10-2-3-11-29(28)45-34/h2-13,16-17,19H,14-15,18,20H2,1H3,(H,42,43)(H,36,38,41)
• InChIKey: XRKPVJRSOYCWEM-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	6.12
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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 89497970) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is COc1cccc(Cn2cc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)cn2)c1.

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

The InChIKey is XRKPVJRSOYCWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O4S/c1-44-24-8-4-6-21(16-24)18-40-19-23(17-35-40)25-12-13-30(37-31(25)33(42)43)39-15-14-22-7-5-9-26(27(22)20-39)32(41)38-34-36-28-10-2-3-11-29(28)45-34/h2-13,16-17,19H,14-15,18,20H2,1H3,(H,42,43)(H,36,38,41).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 616.70 g/mol, XLogP of 6.12, 8 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-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89497970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).