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

C28H30Cl2N4O6 — CID 19871267

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

5-O-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19871267) has the molecular formula C28H30Cl2N4O6 and a molecular weight of 589.48 g/mol. Its IUPAC name is 5-O-[2-[4-(2,5-dichlorophenyl)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-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 19871267
• Molecular Formula: C28H30Cl2N4O6
• Molecular Weight: 589.48 g/mol
• Exact Mass: 588.15
• IUPAC Name: 5-O-[2-[4-(2,5-dichlorophenyl)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)OCCN2CCN(c3cc(Cl)ccc3Cl)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H30Cl2N4O6/c1-17-24(27(35)39-3)26(19-5-4-6-21(15-19)34(37)38)25(18(2)31-17)28(36)40-14-13-32-9-11-33(12-10-32)23-16-20(29)7-8-22(23)30/h4-8,15-16,26,31H,9-14H2,1-3H3
• InChIKey: RZSVOKUMGGXIRS-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
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-[2-[4-(2,5-dichlorophenyl)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-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 19871267) is 5-O-[2-[4-(2,5-dichlorophenyl)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-[2-[4-(2,5-dichlorophenyl)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-[2-[4-(2,5-dichlorophenyl)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)OCCN2CCN(c3cc(Cl)ccc3Cl)CC2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is RZSVOKUMGGXIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O6/c1-17-24(27(35)39-3)26(19-5-4-6-21(15-19)34(37)38)25(18(2)31-17)28(36)40-14-13-32-9-11-33(12-10-32)23-16-20(29)7-8-22(23)30/h4-8,15-16,26,31H,9-14H2,1-3H3.

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

5-O-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 589.48 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[4-(2,5-dichlorophenyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19871267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).