4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C28H39N5O5 — CID 18403295

About 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403295) has the molecular formula C28H39N5O5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 18403295
• Molecular Formula: C28H39N5O5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCN(C4CCCC4)CC3)c2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C28H39N5O5/c1-18-23(26(34)35)25(24(27(36)37)19(2)30-18)20-7-5-8-21(17-20)31-28(38)29-11-6-12-32-13-15-33(16-14-32)22-9-3-4-10-22/h5,7-8,17,22,25,30H,3-4,6,9-16H2,1-2H3,(H,34,35)(H,36,37)(H2,29,31,38)
• InChIKey: GJLWIBVNVDTUIZ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 134.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403295) is 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCN(C4CCCC4)CC3)c2)C(C(=O)O)=C(C)N1.

What is the InChIKey of 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is GJLWIBVNVDTUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O5/c1-18-23(26(34)35)25(24(27(36)37)19(2)30-18)20-7-5-8-21(17-20)31-28(38)29-11-6-12-32-13-15-33(16-14-32)22-9-3-4-10-22/h5,7-8,17,22,25,30H,3-4,6,9-16H2,1-2H3,(H,34,35)(H,36,37)(H2,29,31,38).

What are the key properties of 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).