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

C33H38N4O6 — CID 22911563

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

2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22911563) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 22911563
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: 2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: C#CCOc1cccc(C2CCN(CCCNC(=O)Nc3cccc(C4C(C(=O)O)=C(C)NC(C)=C4C(=O)O)c3)CC2)c1
• InChI: InChI=1S/C33H38N4O6/c1-4-18-43-27-11-6-8-24(20-27)23-12-16-37(17-13-23)15-7-14-34-33(42)36-26-10-5-9-25(19-26)30-28(31(38)39)21(2)35-22(3)29(30)32(40)41/h1,5-6,8-11,19-20,23,30,35H,7,12-18H2,2-3H3,(H,38,39)(H,40,41)(H2,34,36,42)
• InChIKey: XWXAAWYWHULUPO-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22911563) is 2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is C#CCOc1cccc(C2CCN(CCCNC(=O)Nc3cccc(C4C(C(=O)O)=C(C)NC(C)=C4C(=O)O)c3)CC2)c1.

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

The InChIKey is XWXAAWYWHULUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-4-18-43-27-11-6-8-24(20-27)23-12-16-37(17-13-23)15-7-14-34-33(42)36-26-10-5-9-25(19-26)30-28(31(38)39)21(2)35-22(3)29(30)32(40)41/h1,5-6,8-11,19-20,23,30,35H,7,12-18H2,2-3H3,(H,38,39)(H,40,41)(H2,34,36,42).

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

2,6-dimethyl-4-[3-[3-[4-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 586.69 g/mol, XLogP of 4.49, 11 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-(3-prop-2-ynoxyphenyl)piperidin-1-yl]propylcarbamoylamino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22911563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).