5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide

C28H32N4O4 — CID 42372843

About 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide

5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide (PubChem CID 42372843) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
• PubChem CID: 42372843
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
• SMILES: C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1=O
• InChI: InChI=1S/C28H32N4O4/c1-5-11-29-27(34)23-17-30(16-22-10-9-20(3)36-22)18-24(26(23)33)28(35)32-14-12-31(13-15-32)25-8-6-7-19(2)21(25)4/h5-10,17-18H,1,11-16H2,2-4H3,(H,29,34)
• InChIKey: DMEKEOYORIHNQZ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?

The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide (CID 42372843) is 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide.

What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?

The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide is C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1=O.

What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?

The InChIKey is DMEKEOYORIHNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-5-11-29-27(34)23-17-30(16-22-10-9-20(3)36-22)18-24(26(23)33)28(35)32-14-12-31(13-15-32)25-8-6-7-19(2)21(25)4/h5-10,17-18H,1,11-16H2,2-4H3,(H,29,34).

What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide?

5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide is sourced from PubChem (CID 42372843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).