4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C32H40FN5O6 — CID 18460714

About 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18460714) has the molecular formula C32H40FN5O6 and a molecular weight of 609.70 g/mol. Its IUPAC name is 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 18460714
• Molecular Formula: C32H40FN5O6
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.30
• IUPAC Name: 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2ccc(F)c(Nc3c(NCCCN4CCN(C5CCCCC5)CC4)c(=O)c3=O)c2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C32H40FN5O6/c1-18-24(31(41)42)26(25(32(43)44)19(2)35-18)20-9-10-22(33)23(17-20)36-28-27(29(39)30(28)40)34-11-6-12-37-13-15-38(16-14-37)21-7-4-3-5-8-21/h9-10,17,21,26,34-36H,3-8,11-16H2,1-2H3,(H,41,42)(H,43,44)
• InChIKey: GENUGRPLOZIRIY-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 151.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18460714) is 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)c(Nc3c(NCCCN4CCN(C5CCCCC5)CC4)c(=O)c3=O)c2)C(C(=O)O)=C(C)N1.

What is the InChIKey of 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is GENUGRPLOZIRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O6/c1-18-24(31(41)42)26(25(32(43)44)19(2)35-18)20-9-10-22(33)23(17-20)36-28-27(29(39)30(28)40)34-11-6-12-37-13-15-38(16-14-37)21-7-4-3-5-8-21/h9-10,17,21,26,34-36H,3-8,11-16H2,1-2H3,(H,41,42)(H,43,44).

What are the key properties of 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 609.70 g/mol, XLogP of 3.32, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[3-(4-cyclohexylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-4-fluorophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18460714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).