5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H42N4O6 — CID 15718262

About 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15718262) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 15718262
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 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)OCC(C)(C)CN2CCN(C/C=C/c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H42N4O6/c1-24-29(32(39)43-5)31(27-14-9-15-28(21-27)38(41)42)30(25(2)35-24)33(40)44-23-34(3,4)22-37-19-17-36(18-20-37)16-10-13-26-11-7-6-8-12-26/h6-15,21,31,35H,16-20,22-23H2,1-5H3/b13-10+
• InChIKey: WXHZDGKXNLWNLD-JLHYYAGUSA-N
• XLogP: 4.90
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	4.90
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-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 15718262) is 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 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)OCC(C)(C)CN2CCN(C/C=C/c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is WXHZDGKXNLWNLD-JLHYYAGUSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-24-29(32(39)43-5)31(27-14-9-15-28(21-27)38(41)42)30(25(2)35-24)33(40)44-23-34(3,4)22-37-19-17-36(18-20-37)16-10-13-26-11-7-6-8-12-26/h6-15,21,31,35H,16-20,22-23H2,1-5H3/b13-10+.

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

5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 602.73 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2,2-dimethyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15718262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).