5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C36H40N4O6 — CID 57296298

About 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57296298) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 57296298
• Molecular Formula: C36H40N4O6
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.29
• IUPAC Name: 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1C(N)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C36H40N4O6/c1-3-45-35(42)32-31(26-15-17-29(18-16-26)40(43)44)30(25(2)38-33(32)37)34(41)46-24-10-21-39-22-19-36(20-23-39,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-18,31-32H,3,10,19-24H2,1-2H3,(H2,37,38)
• InChIKey: ZZVVOIOXFFAWCZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 137.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 57296298) is 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(N)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ZZVVOIOXFFAWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-3-45-35(42)32-31(26-15-17-29(18-16-26)40(43)44)30(25(2)38-33(32)37)34(41)46-24-10-21-39-22-19-36(20-23-39,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-18,31-32H,3,10,19-24H2,1-2H3,(H2,37,38).

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

5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 624.74 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-ethyl 2-amino-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57296298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).