4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid

C33H41N5O7 — CID 54100668

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

4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 54100668) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 54100668
• Molecular Formula: C33H41N5O7
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.30
• IUPAC Name: 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: C=CCOc1ccc(C2C(C(=O)O)=C(C)N=C(C)C2C(=O)O)cc1NC(=O)NCCCN1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C33H41N5O7/c1-5-19-45-26-12-11-23(30-28(31(39)40)21(2)35-22(3)29(30)32(41)42)20-24(26)36-33(43)34-13-8-14-37-15-17-38(18-16-37)25-9-6-7-10-27(25)44-4/h5-7,9-12,20,28,30H,1,8,13-19H2,2-4H3,(H,39,40)(H,41,42)(H2,34,36,43)
• InChIKey: NAHHCZSNSABLMI-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 153.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 54100668) is 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is C=CCOc1ccc(C2C(C(=O)O)=C(C)N=C(C)C2C(=O)O)cc1NC(=O)NCCCN1CCN(c2ccccc2OC)CC1.

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

The InChIKey is NAHHCZSNSABLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O7/c1-5-19-45-26-12-11-23(30-28(31(39)40)21(2)35-22(3)29(30)32(41)42)20-24(26)36-33(43)34-13-8-14-37-15-17-38(18-16-37)25-9-6-7-10-27(25)44-4/h5-7,9-12,20,28,30H,1,8,13-19H2,2-4H3,(H,39,40)(H,41,42)(H2,34,36,43).

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

4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 619.72 g/mol, XLogP of 4.21, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylcarbamoylamino]-4-prop-2-enoxyphenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 54100668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).