N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide

C38H45N5O5 — CID 54217574

About N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide

N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide (PubChem CID 54217574) has the molecular formula C38H45N5O5 and a molecular weight of 651.81 g/mol. Its IUPAC name is N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide.

Molecular Properties

• Compound Name: N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide
• PubChem CID: 54217574
• Molecular Formula: C38H45N5O5
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.34
• IUPAC Name: N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide
• SMILES: CC(=O)C1C(C)=NC(COCCN)=C(N(C=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C38H45N5O5/c1-28-35(29(2)45)36(30-14-16-33(17-15-30)43(46)47)37(34(40-28)26-48-25-20-39)42(27-44)22-9-21-41-23-18-38(19-24-41,31-10-5-3-6-11-31)32-12-7-4-8-13-32/h3-8,10-17,27,35-36H,9,18-26,39H2,1-2H3
• InChIKey: QAHJIOZEQZWMGA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 131.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide?

The IUPAC name of N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide (CID 54217574) is N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide.

What is the SMILES notation for N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide?

The canonical SMILES for N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide is CC(=O)C1C(C)=NC(COCCN)=C(N(C=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide?

The InChIKey is QAHJIOZEQZWMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O5/c1-28-35(29(2)45)36(30-14-16-33(17-15-30)43(46)47)37(34(40-28)26-48-25-20-39)42(27-44)22-9-21-41-23-18-38(19-24-41,31-10-5-3-6-11-31)32-12-7-4-8-13-32/h3-8,10-17,27,35-36H,9,18-26,39H2,1-2H3.

What are the key properties of N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide?

N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide has a molecular weight of 651.81 g/mol, XLogP of 5.48, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-6-(2-aminoethoxymethyl)-2-methyl-4-(4-nitrophenyl)-3,4-dihydropyridin-5-yl]-N-[3-(4,4-diphenylpiperidin-1-yl)propyl]formamide is sourced from PubChem (CID 54217574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).