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

C34H25N5O4S — CID 89498065

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid (PubChem CID 89498065) has the molecular formula C34H25N5O4S and a molecular weight of 599.67 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzoylpyrrol-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-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid
• PubChem CID: 89498065
• Molecular Formula: C34H25N5O4S
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.16
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid
• SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3ccn(C(=O)c4ccccc4)c3)c(C(=O)O)n1)CC2
• InChI: InChI=1S/C34H25N5O4S/c40-31(37-34-35-27-11-4-5-12-28(27)44-34)25-10-6-9-21-15-17-38(20-26(21)25)29-14-13-24(30(36-29)33(42)43)23-16-18-39(19-23)32(41)22-7-2-1-3-8-22/h1-14,16,18-19H,15,17,20H2,(H,42,43)(H,35,37,40)
• InChIKey: JWUCDNZVXPLSJC-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	6.36
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-benzoylpyrrol-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-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid (CID 89498065) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzoylpyrrol-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-benzoylpyrrol-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-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3ccn(C(=O)c4ccccc4)c3)c(C(=O)O)n1)CC2.

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

The InChIKey is JWUCDNZVXPLSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5O4S/c40-31(37-34-35-27-11-4-5-12-28(27)44-34)25-10-6-9-21-15-17-38(20-26(21)25)29-14-13-24(30(36-29)33(42)43)23-16-18-39(19-23)32(41)22-7-2-1-3-8-22/h1-14,16,18-19H,15,17,20H2,(H,42,43)(H,35,37,40).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid has a molecular weight of 599.67 g/mol, XLogP of 6.36, 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-benzoylpyrrol-3-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 89498065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).