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

C39H46N4O6 — CID 67932094

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

5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67932094) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 g/mol. Its IUPAC name is 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67932094
• Molecular Formula: C39H46N4O6
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.34
• IUPAC Name: 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCCCOC(=O)C1=C(N)NC(C)=C(C(=O)OCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C39H46N4O6/c1-3-4-5-12-25-48-38(45)35-34(29-14-13-19-32(27-29)43(46)47)33(28(2)41-36(35)40)37(44)49-26-24-42-22-20-39(21-23-42,30-15-8-6-9-16-30)31-17-10-7-11-18-31/h6-11,13-19,27,34,41H,3-5,12,20-26,40H2,1-2H3
• InChIKey: CJKDLYNBROTIMC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
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-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67932094) is 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCOC(=O)C1=C(N)NC(C)=C(C(=O)OCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is CJKDLYNBROTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O6/c1-3-4-5-12-25-48-38(45)35-34(29-14-13-19-32(27-29)43(46)47)33(28(2)41-36(35)40)37(44)49-26-24-42-22-20-39(21-23-42,30-15-8-6-9-16-30)31-17-10-7-11-18-31/h6-11,13-19,27,34,41H,3-5,12,20-26,40H2,1-2H3.

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

5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 666.82 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-(4,4-diphenylpiperidin-1-yl)ethyl] 3-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67932094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).