5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane

C39H49N5O4 — CID 160647575

About 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane

5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane (PubChem CID 160647575) has the molecular formula C39H49N5O4 and a molecular weight of 651.85 g/mol. Its IUPAC name is 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane.

Molecular Properties

• Compound Name: 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
• PubChem CID: 160647575
• Molecular Formula: C39H49N5O4
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.38
• IUPAC Name: 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
• SMILES: C.CCC1=C(C(=O)NC)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1
• InChI: InChI=1S/C38H45N5O4.CH4/c1-4-31-34(36(44)39-3)33(27-17-19-30(20-18-27)43(46)47)35(32(5-2)41-31)37(45)40-23-12-24-42-25-21-38(22-26-42,28-13-8-6-9-14-28)29-15-10-7-11-16-29;/h6-11,13-20,33,41H,4-5,12,21-26H2,1-3H3,(H,39,44)(H,40,45);1H4
• InChIKey: XOEUWEVFSCIKMZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 116.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane?

The IUPAC name of 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane (CID 160647575) is 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane.

What is the SMILES notation for 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane?

The canonical SMILES for 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane is C.CCC1=C(C(=O)NC)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1.

What is the InChIKey of 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane?

The InChIKey is XOEUWEVFSCIKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O4.CH4/c1-4-31-34(36(44)39-3)33(27-17-19-30(20-18-27)43(46)47)35(32(5-2)41-31)37(45)40-23-12-24-42-25-21-38(22-26-42,28-13-8-6-9-14-28)29-15-10-7-11-16-29;/h6-11,13-20,33,41H,4-5,12,21-26H2,1-3H3,(H,39,44)(H,40,45);1H4.

What are the key properties of 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane?

5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane has a molecular weight of 651.85 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,6-diethyl-3-N-methyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane is sourced from PubChem (CID 160647575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).