1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid

C40H38N4O5 — CID 174393478

About 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid

1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 174393478) has the molecular formula C40H38N4O5 and a molecular weight of 654.77 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid
• PubChem CID: 174393478
• Molecular Formula: C40H38N4O5
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.28
• IUPAC Name: 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid
• SMILES: CN1CCN(C2(C(=O)O)C(=C=O)C(Cc3cncn3CCc3ccc4ccccc4c3)(C(=O)O)C=CC2c2cccc3ccccc23)CC1
• InChI: InChI=1S/C40H38N4O5/c1-42-19-21-44(22-20-42)40(38(48)49)35(34-12-6-10-30-8-4-5-11-33(30)34)15-17-39(37(46)47,36(40)26-45)24-32-25-41-27-43(32)18-16-28-13-14-29-7-2-3-9-31(29)23-28/h2-15,17,23,25,27,35H,16,18-22,24H2,1H3,(H,46,47)(H,48,49)
• InChIKey: XPGZKIUPVYBXAP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?

The IUPAC name of 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid (CID 174393478) is 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid.

What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?

The canonical SMILES for 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid is CN1CCN(C2(C(=O)O)C(=C=O)C(Cc3cncn3CCc3ccc4ccccc4c3)(C(=O)O)C=CC2c2cccc3ccccc23)CC1.

What is the InChIKey of 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?

The InChIKey is XPGZKIUPVYBXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N4O5/c1-42-19-21-44(22-20-42)40(38(48)49)35(34-12-6-10-30-8-4-5-11-33(30)34)15-17-39(37(46)47,36(40)26-45)24-32-25-41-27-43(32)18-16-28-13-14-29-7-2-3-9-31(29)23-28/h2-15,17,23,25,27,35H,16,18-22,24H2,1H3,(H,46,47)(H,48,49).

What are the key properties of 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid?

1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 654.77 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperazin-1-yl)-6-naphthalen-1-yl-3-[[3-(2-naphthalen-2-ylethyl)imidazol-4-yl]methyl]-2-(oxomethylidene)cyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 174393478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).