2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid

C40H40N4O5 — CID 174425628

About 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid

2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid (PubChem CID 174425628) has the molecular formula C40H40N4O5 and a molecular weight of 656.78 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid
• PubChem CID: 174425628
• Molecular Formula: C40H40N4O5
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.30
• IUPAC Name: 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid
• SMILES: CC1C(C(=O)O)(c2cncn2CCc2cccc3ccccc23)CC(=C=O)C(c2cccc3ccccc23)C1(C(=O)O)N1CCN(C)CC1
• InChI: InChI=1S/C40H40N4O5/c1-27-39(37(46)47,35-24-41-26-43(35)18-17-30-12-7-11-28-9-3-5-14-32(28)30)23-31(25-45)36(34-16-8-13-29-10-4-6-15-33(29)34)40(27,38(48)49)44-21-19-42(2)20-22-44/h3-16,24,26-27,36H,17-23H2,1-2H3,(H,46,47)(H,48,49)
• InChIKey: XHWJBBXQEAXUCJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid?

The IUPAC name of 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid (CID 174425628) is 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid.

What is the SMILES notation for 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid?

The canonical SMILES for 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid is CC1C(C(=O)O)(c2cncn2CCc2cccc3ccccc23)CC(=C=O)C(c2cccc3ccccc23)C1(C(=O)O)N1CCN(C)CC1.

What is the InChIKey of 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid?

The InChIKey is XHWJBBXQEAXUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O5/c1-27-39(37(46)47,35-24-41-26-43(35)18-17-30-12-7-11-28-9-3-5-14-32(28)30)23-31(25-45)36(34-16-8-13-29-10-4-6-15-33(29)34)40(27,38(48)49)44-21-19-42(2)20-22-44/h3-16,24,26-27,36H,17-23H2,1-2H3,(H,46,47)(H,48,49).

What are the key properties of 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid?

2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid has a molecular weight of 656.78 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-(4-methylpiperazin-1-yl)-4-naphthalen-1-yl-1-[3-(2-naphthalen-1-ylethyl)imidazol-4-yl]-5-(oxomethylidene)cyclohexane-1,3-dicarboxylic acid is sourced from PubChem (CID 174425628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).