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

C27H39N5O5 — CID 18403299

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

2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 18403299) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 18403299
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: 2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(NC(=O)NCCCN3CCN(CC(C)C)CC3)c2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C27H39N5O5/c1-17(2)16-32-13-11-31(12-14-32)10-6-9-28-27(37)30-21-8-5-7-20(15-21)24-22(25(33)34)18(3)29-19(4)23(24)26(35)36/h5,7-8,15,17,24,29H,6,9-14,16H2,1-4H3,(H,33,34)(H,35,36)(H2,28,30,37)
• InChIKey: ZOSXSFZZZHJEGA-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 134.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.88
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 2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 18403299) is 2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

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

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

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

The InChIKey is ZOSXSFZZZHJEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-17(2)16-32-13-11-31(12-14-32)10-6-9-28-27(37)30-21-8-5-7-20(15-21)24-22(25(33)34)18(3)29-19(4)23(24)26(35)36/h5,7-8,15,17,24,29H,6,9-14,16H2,1-4H3,(H,33,34)(H,35,36)(H2,28,30,37).

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

2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 513.64 g/mol, XLogP of 2.88, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-4-[3-[3-[4-(2-methylpropyl)piperazin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18403299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).