5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C41H49N3O7 — CID 70432652

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

5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70432652) has the molecular formula C41H49N3O7 and a molecular weight of 695.86 g/mol. Its IUPAC name is 5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70432652
• Molecular Formula: C41H49N3O7
• Molecular Weight: 695.86 g/mol
• Exact Mass: 695.36
• IUPAC Name: 5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C41H49N3O7/c1-4-5-25-49-27-28-51-40(46)37-31(3)42-30(2)36(38(37)32-14-12-19-35(29-32)44(47)48)39(45)50-26-13-22-43-23-20-41(21-24-43,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-12,14-19,29,38,42H,4-5,13,20-28H2,1-3H3
• InChIKey: VBARPNIKWGEGPF-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.86
LogP ≤ 5	7.20
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-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70432652) is 5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is VBARPNIKWGEGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O7/c1-4-5-25-49-27-28-51-40(46)37-31(3)42-30(2)36(38(37)32-14-12-19-35(29-32)44(47)48)39(45)50-26-13-22-43-23-20-41(21-24-43,33-15-8-6-9-16-33)34-17-10-7-11-18-34/h6-12,14-19,29,38,42H,4-5,13,20-28H2,1-3H3.

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

5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 695.86 g/mol, XLogP of 7.20, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2-butoxyethyl) 3-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70432652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).