3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

C24H21ClN4O6S — CID 59309795

About 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid

3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 59309795) has the molecular formula C24H21ClN4O6S and a molecular weight of 528.97 g/mol. Its IUPAC name is 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 59309795
• Molecular Formula: C24H21ClN4O6S
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.09
• IUPAC Name: 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: Cc1cc(C(=O)O)nc2c1[nH]c(=O)n2-c1cc(S(=O)(=O)N2CCCCc3ccccc32)c(O)cc1Cl
• InChI: InChI=1S/C24H21ClN4O6S/c1-13-10-16(23(31)32)26-22-21(13)27-24(33)29(22)18-12-20(19(30)11-15(18)25)36(34,35)28-9-5-4-7-14-6-2-3-8-17(14)28/h2-3,6,8,10-12,30H,4-5,7,9H2,1H3,(H,27,33)(H,31,32)
• InChIKey: DRYRVNZFTANDIL-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 145.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid (CID 59309795) is 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is Cc1cc(C(=O)O)nc2c1[nH]c(=O)n2-c1cc(S(=O)(=O)N2CCCCc3ccccc32)c(O)cc1Cl.

What is the InChIKey of 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is DRYRVNZFTANDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O6S/c1-13-10-16(23(31)32)26-22-21(13)27-24(33)29(22)18-12-20(19(30)11-15(18)25)36(34,35)28-9-5-4-7-14-6-2-3-8-17(14)28/h2-3,6,8,10-12,30H,4-5,7,9H2,1H3,(H,27,33)(H,31,32).

What are the key properties of 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid?

3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 528.97 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-hydroxy-5-(2,3,4,5-tetrahydro-1-benzazepin-1-ylsulfonyl)phenyl]-7-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 59309795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).