5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H31ClN4O6 — CID 70089076

About 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70089076) has the molecular formula C28H31ClN4O6 and a molecular weight of 555.03 g/mol. Its IUPAC name is 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70089076
• Molecular Formula: C28H31ClN4O6
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.19
• IUPAC Name: 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)N2CCNCC2c2ccc(Cl)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H31ClN4O6/c1-16-24(27(34)38-4)26(20-6-5-7-22(14-20)33(36)37)25(17(2)31-16)28(35)39-18(3)32-13-12-30-15-23(32)19-8-10-21(29)11-9-19/h5-11,14,18,23,26,30-31H,12-13,15H2,1-4H3
• InChIKey: OJOICHFZCVKYRP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70089076) is 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)N2CCNCC2c2ccc(Cl)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is OJOICHFZCVKYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O6/c1-16-24(27(34)38-4)26(20-6-5-7-22(14-20)33(36)37)25(17(2)31-16)28(35)39-18(3)32-13-12-30-15-23(32)19-8-10-21(29)11-9-19/h5-11,14,18,23,26,30-31H,12-13,15H2,1-4H3.

What are the key properties of 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 555.03 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[1-[2-(4-chlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70089076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).