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

C37H38FN5O4S — CID 46836989

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid (PubChem CID 46836989) has the molecular formula C37H38FN5O4S and a molecular weight of 667.81 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid
• PubChem CID: 46836989
• Molecular Formula: C37H38FN5O4S
• Molecular Weight: 667.81 g/mol
• Exact Mass: 667.26
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid
• SMILES: CN(C)CCCc1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
• InChI: InChI=1S/C37H38FN5O4S/c1-42(2)19-6-8-24-14-16-31(29(38)22-24)47-21-7-10-26-15-17-33(40-34(26)36(45)46)43-20-18-25-9-5-11-27(28(25)23-43)35(44)41-37-39-30-12-3-4-13-32(30)48-37/h3-5,9,11-17,22H,6-8,10,18-21,23H2,1-2H3,(H,45,46)(H,39,41,44)
• InChIKey: NACNDXYILJNIHK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.81
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid (CID 46836989) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]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-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid is CN(C)CCCc1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1.

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

The InChIKey is NACNDXYILJNIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN5O4S/c1-42(2)19-6-8-24-14-16-31(29(38)22-24)47-21-7-10-26-15-17-33(40-34(26)36(45)46)43-20-18-25-9-5-11-27(28(25)23-43)35(44)41-37-39-30-12-3-4-13-32(30)48-37/h3-5,9,11-17,22H,6-8,10,18-21,23H2,1-2H3,(H,45,46)(H,39,41,44).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid has a molecular weight of 667.81 g/mol, XLogP of 6.85, 13 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-[3-[4-[3-(dimethylamino)propyl]-2-fluorophenoxy]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 46836989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).