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

C40H51N5O4 — CID 159347263

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

5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane (PubChem CID 159347263) has the molecular formula C40H51N5O4 and a molecular weight of 665.88 g/mol. Its IUPAC name is 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane.

Molecular Properties

• Compound Name: 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
• PubChem CID: 159347263
• Molecular Formula: C40H51N5O4
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.39
• IUPAC Name: 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane
• SMILES: C.CCNC(=O)C1=C(CC)NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C39H47N5O4.CH4/c1-4-32-35(37(45)40-6-3)34(28-18-20-31(21-19-28)44(47)48)36(33(5-2)42-32)38(46)41-24-13-25-43-26-22-39(23-27-43,29-14-9-7-10-15-29)30-16-11-8-12-17-30;/h7-12,14-21,34,42H,4-6,13,22-27H2,1-3H3,(H,40,45)(H,41,46);1H4
• InChIKey: JAQIUHLKCRUAGW-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 116.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	6.97
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]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane?

The IUPAC name of 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane (CID 159347263) is 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-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]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane?

The canonical SMILES for 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane is C.CCNC(=O)C1=C(CC)NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is JAQIUHLKCRUAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O4.CH4/c1-4-32-35(37(45)40-6-3)34(28-18-20-31(21-19-28)44(47)48)36(33(5-2)42-32)38(46)41-24-13-25-43-26-22-39(23-27-43,29-14-9-7-10-15-29)30-16-11-8-12-17-30;/h7-12,14-21,34,42H,4-6,13,22-27H2,1-3H3,(H,40,45)(H,41,46);1H4.

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

5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane has a molecular weight of 665.88 g/mol, XLogP of 6.97, 13 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]-3-N,2,6-triethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide;methane is sourced from PubChem (CID 159347263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).