methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate

C29H20FN5O5 — CID 146638250

About methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate

methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate (PubChem CID 146638250) has the molecular formula C29H20FN5O5 and a molecular weight of 537.51 g/mol. Its IUPAC name is methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate
• PubChem CID: 146638250
• Molecular Formula: C29H20FN5O5
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.14
• IUPAC Name: methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)c(O[C@@H](C)c3ncc(F)cc3-n3cccn3)cc2c1
• InChI: InChI=1S/C29H20FN5O5/c1-16(25-23(14-19(30)15-31-25)34-11-5-10-32-34)40-24-13-18-12-17(29(38)39-2)8-9-22(18)33-26(24)35-27(36)20-6-3-4-7-21(20)28(35)37/h3-16H,1-2H3/t16-/m0/s1
• InChIKey: FUGIMIWNNAAKJZ-INIZCTEOSA-N
• XLogP: 4.68
• TPSA: 116.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

The IUPAC name of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate (CID 146638250) is methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate.

What is the SMILES notation for methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

The canonical SMILES for methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate is COC(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)c(O[C@@H](C)c3ncc(F)cc3-n3cccn3)cc2c1.

What is the InChIKey of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

The InChIKey is FUGIMIWNNAAKJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C29H20FN5O5/c1-16(25-23(14-19(30)15-31-25)34-11-5-10-32-34)40-24-13-18-12-17(29(38)39-2)8-9-22(18)33-26(24)35-27(36)20-6-3-4-7-21(20)28(35)37/h3-16H,1-2H3/t16-/m0/s1.

What are the key properties of methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate?

methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate has a molecular weight of 537.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxylate is sourced from PubChem (CID 146638250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).