methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

C28H31N5O6 — CID 15838581

About methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate

methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 15838581) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 15838581
• Molecular Formula: C28H31N5O6
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.23
• IUPAC Name: methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H31N5O6/c1-18-24(26(25(19(2)30-18)28(36)39-3)20-8-7-11-22(16-20)33(37)38)27(35)29-17-23(34)32-14-12-31(13-15-32)21-9-5-4-6-10-21/h4-11,16,26,30H,12-15,17H2,1-3H3,(H,29,35)
• InChIKey: FJFQKQWKHZVJIV-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate (CID 15838581) is methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is FJFQKQWKHZVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-18-24(26(25(19(2)30-18)28(36)39-3)20-8-7-11-22(16-20)33(37)38)27(35)29-17-23(34)32-14-12-31(13-15-32)21-9-5-4-6-10-21/h4-11,16,26,30H,12-15,17H2,1-3H3,(H,29,35).

What are the key properties of methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate?

methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamoyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15838581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).