4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid

C28H38N5O4S+ — CID 164575505

About 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid

4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid (PubChem CID 164575505) has the molecular formula C28H38N5O4S+ and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid
• PubChem CID: 164575505
• Molecular Formula: C28H38N5O4S+
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.26
• IUPAC Name: 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid
• SMILES: Cc1cc2cccnc2c(N2CCC[NH+](Cc3csc(N4CCC(O)CC4)n3)CC2)c1OCCCC(=O)O
• InChI: InChI=1S/C28H37N5O4S/c1-20-17-21-5-2-9-29-25(21)26(27(20)37-16-3-6-24(35)36)32-11-4-10-31(14-15-32)18-22-19-38-28(30-22)33-12-7-23(34)8-13-33/h2,5,9,17,19,23,34H,3-4,6-8,10-16,18H2,1H3,(H,35,36)/p+1
• InChIKey: OROWGUJESLHVQL-UHFFFAOYSA-O
• XLogP: 2.50
• TPSA: 103.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
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 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid?

The IUPAC name of 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid (CID 164575505) is 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid.

What is the SMILES notation for 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid?

The canonical SMILES for 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid is Cc1cc2cccnc2c(N2CCC[NH+](Cc3csc(N4CCC(O)CC4)n3)CC2)c1OCCCC(=O)O.

What is the InChIKey of 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid?

The InChIKey is OROWGUJESLHVQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H37N5O4S/c1-20-17-21-5-2-9-29-25(21)26(27(20)37-16-3-6-24(35)36)32-11-4-10-31(14-15-32)18-22-19-38-28(30-22)33-12-7-23(34)8-13-33/h2,5,9,17,19,23,34H,3-4,6-8,10-16,18H2,1H3,(H,35,36)/p+1.

What are the key properties of 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid?

4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid has a molecular weight of 540.71 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-[[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]-6-methylquinolin-7-yl]oxybutanoic acid is sourced from PubChem (CID 164575505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).