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

C34H38N4O5 — CID 22911561

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

2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22911561) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 22911561
• Molecular Formula: C34H38N4O5
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28
• IUPAC Name: 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCC(c4cccc5ccccc45)CC3)c2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C34H38N4O5/c1-21-29(32(39)40)31(30(33(41)42)22(2)36-21)25-10-5-11-26(20-25)37-34(43)35-16-7-17-38-18-14-24(15-19-38)28-13-6-9-23-8-3-4-12-27(23)28/h3-6,8-13,20,24,31,36H,7,14-19H2,1-2H3,(H,39,40)(H,41,42)(H2,35,37,43)
• InChIKey: BLVPUUMPGWBUEF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
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 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22911561) is 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCC(c4cccc5ccccc45)CC3)c2)C(C(=O)O)=C(C)N1.

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

The InChIKey is BLVPUUMPGWBUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-21-29(32(39)40)31(30(33(41)42)22(2)36-21)25-10-5-11-26(20-25)37-34(43)35-16-7-17-38-18-14-24(15-19-38)28-13-6-9-23-8-3-4-12-27(23)28/h3-6,8-13,20,24,31,36H,7,14-19H2,1-2H3,(H,39,40)(H,41,42)(H2,35,37,43).

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

2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-4-[3-[3-(4-naphthalen-1-ylpiperidin-1-yl)propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22911561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).