5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C31H39N3O7 — CID 70437226

About 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70437226) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70437226
• Molecular Formula: C31H39N3O7
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.28
• IUPAC Name: 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCCN(CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)CCOc1ccccc1
• InChI: InChI=1S/C31H39N3O7/c1-5-6-16-33(18-20-40-26-14-8-7-9-15-26)17-11-19-41-31(36)28-23(3)32-22(2)27(30(35)39-4)29(28)24-12-10-13-25(21-24)34(37)38/h7-10,12-15,21,29,32H,5-6,11,16-20H2,1-4H3
• InChIKey: FOYSYJHGECDEOE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70437226) is 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCCN(CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)CCOc1ccccc1.

What is the InChIKey of 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is FOYSYJHGECDEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-5-6-16-33(18-20-40-26-14-8-7-9-15-26)17-11-19-41-31(36)28-23(3)32-22(2)27(30(35)39-4)29(28)24-12-10-13-25(21-24)34(37)38/h7-10,12-15,21,29,32H,5-6,11,16-20H2,1-4H3.

What are the key properties of 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 565.67 g/mol, XLogP of 5.12, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70437226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).