5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide

C37H43N5O5 — CID 91931164

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

5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide (PubChem CID 91931164) has the molecular formula C37H43N5O5 and a molecular weight of 637.78 g/mol. Its IUPAC name is 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
• PubChem CID: 91931164
• Molecular Formula: C37H43N5O5
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.33
• IUPAC Name: 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide
• SMILES: CCC1=NC(COC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1C(N)=O
• InChI: InChI=1S/C37H43N5O5/c1-3-30-33(35(38)43)32(26-15-17-29(18-16-26)42(45)46)34(31(40-30)25-47-2)36(44)39-21-10-22-41-23-19-37(20-24-41,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-18,32-33H,3,10,19-25H2,1-2H3,(H2,38,43)(H,39,44)
• InChIKey: SPIJYUMJUFXBOQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide?

The IUPAC name of 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide (CID 91931164) is 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide.

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

The canonical SMILES for 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide is CCC1=NC(COC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1C(N)=O.

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

The InChIKey is SPIJYUMJUFXBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O5/c1-3-30-33(35(38)43)32(26-15-17-29(18-16-26)42(45)46)34(31(40-30)25-47-2)36(44)39-21-10-22-41-23-19-37(20-24-41,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-18,32-33H,3,10,19-25H2,1-2H3,(H2,38,43)(H,39,44).

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

5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide has a molecular weight of 637.78 g/mol, XLogP of 5.13, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2-ethyl-6-(methoxymethyl)-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxamide is sourced from PubChem (CID 91931164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).