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

C31H38N4O5 — CID 54537352

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

4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54537352) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is 4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 54537352
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: 4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=NC(C)=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCC(Cc4ccccc4)CC3)c2)C1C(=O)O
• InChI: InChI=1S/C31H38N4O5/c1-20-26(29(36)37)28(27(30(38)39)21(2)33-20)24-10-6-11-25(19-24)34-31(40)32-14-7-15-35-16-12-23(13-17-35)18-22-8-4-3-5-9-22/h3-6,8-11,19,23,26,28H,7,12-18H2,1-2H3,(H,36,37)(H,38,39)(H2,32,34,40)
• InChIKey: ZASHDLQTECYPFX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 131.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 54537352) is 4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCC(Cc4ccccc4)CC3)c2)C1C(=O)O.

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

The InChIKey is ZASHDLQTECYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-20-26(29(36)37)28(27(30(38)39)21(2)33-20)24-10-6-11-25(19-24)34-31(40)32-14-7-15-35-16-12-23(13-17-35)18-22-8-4-3-5-9-22/h3-6,8-11,19,23,26,28H,7,12-18H2,1-2H3,(H,36,37)(H,38,39)(H2,32,34,40).

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

4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 546.67 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(4-benzylpiperidin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54537352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).