6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid

C23H25N3O6 — CID 167055123

About 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid

6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 167055123) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid
• PubChem CID: 167055123
• Molecular Formula: C23H25N3O6
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.17
• IUPAC Name: 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(CCc1ccc(O)c2[nH]c(=O)ccc12)Cc1ccc(C(=O)O)cn1
• InChI: InChI=1S/C23H25N3O6/c1-23(2,3)32-22(31)26(13-16-6-4-15(12-24-16)21(29)30)11-10-14-5-8-18(27)20-17(14)7-9-19(28)25-20/h4-9,12,27H,10-11,13H2,1-3H3,(H,25,28)(H,29,30)
• InChIKey: JVBUIIRVCPMBFK-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 132.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid (CID 167055123) is 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N(CCc1ccc(O)c2[nH]c(=O)ccc12)Cc1ccc(C(=O)O)cn1.

What is the InChIKey of 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid?

The InChIKey is JVBUIIRVCPMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-23(2,3)32-22(31)26(13-16-6-4-15(12-24-16)21(29)30)11-10-14-5-8-18(27)20-17(14)7-9-19(28)25-20/h4-9,12,27H,10-11,13H2,1-3H3,(H,25,28)(H,29,30).

What are the key properties of 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid?

6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167055123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).