[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate

C34H28N4O5 — CID 2354889

About [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate (PubChem CID 2354889) has the molecular formula C34H28N4O5 and a molecular weight of 572.62 g/mol. Its IUPAC name is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
• PubChem CID: 2354889
• Molecular Formula: C34H28N4O5
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.21
• IUPAC Name: [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
• SMILES: COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c4ccccc4n3)ccc2c1
• InChI: InChI=1S/C34H28N4O5/c1-21-32(33(40)38(37(21)2)25-9-5-4-6-10-25)36-31(39)20-43-34(41)28-19-30(35-29-12-8-7-11-27(28)29)24-14-13-23-18-26(42-3)16-15-22(23)17-24/h4-19H,20H2,1-3H3,(H,36,39)
• InChIKey: ITPCMXJDFRGWKJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?

The IUPAC name of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate (CID 2354889) is [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?

The canonical SMILES for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate is COc1ccc2cc(-c3cc(C(=O)OCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c4ccccc4n3)ccc2c1.

What is the InChIKey of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?

The InChIKey is ITPCMXJDFRGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O5/c1-21-32(33(40)38(37(21)2)25-9-5-4-6-10-25)36-31(39)20-43-34(41)28-19-30(35-29-12-8-7-11-27(28)29)24-14-13-23-18-26(42-3)16-15-22(23)17-24/h4-19H,20H2,1-3H3,(H,36,39).

What are the key properties of [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 2354889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).