3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C38H44N4O6 — CID 10484410

About 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10484410) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 g/mol. Its IUPAC name is 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10484410
• Molecular Formula: C38H44N4O6
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.33
• IUPAC Name: 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCCCOC(=O)C1=C(C)NC(N)=C(C(=O)OC2CCCN(C(c3ccccc3)c3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C38H44N4O6/c1-3-4-5-12-23-47-37(43)32-26(2)40-36(39)34(33(32)29-19-13-20-30(24-29)42(45)46)38(44)48-31-21-14-22-41(25-31)35(27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-11,13,15-20,24,31,33,35,40H,3-5,12,14,21-23,25,39H2,1-2H3
• InChIKey: PFNNSQCFGVDTOT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	6.65
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 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10484410) is 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCOC(=O)C1=C(C)NC(N)=C(C(=O)OC2CCCN(C(c3ccccc3)c3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is PFNNSQCFGVDTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O6/c1-3-4-5-12-23-47-37(43)32-26(2)40-36(39)34(33(32)29-19-13-20-30(24-29)42(45)46)38(44)48-31-21-14-22-41(25-31)35(27-15-8-6-9-16-27)28-17-10-7-11-18-28/h6-11,13,15-20,24,31,33,35,40H,3-5,12,14,21-23,25,39H2,1-2H3.

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

3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 652.79 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-benzhydrylpiperidin-3-yl) 5-O-hexyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10484410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).