5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C29H28N4O8 — CID 54337156

About 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54337156) has the molecular formula C29H28N4O8 and a molecular weight of 560.56 g/mol. Its IUPAC name is 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54337156
• Molecular Formula: C29H28N4O8
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.19
• IUPAC Name: 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H28N4O8/c1-18-24(28(35)39-3)26(22-5-4-6-23(15-22)33(37)38)25(19(2)31-18)29(36)41-14-13-40-27(34)21-9-7-20(8-10-21)16-32-12-11-30-17-32/h4-12,15,17,24,26H,13-14,16H2,1-3H3
• InChIKey: TWHCRRBSKXLVSW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 152.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54337156) is 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCOC(=O)c2ccc(Cn3ccnc3)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is TWHCRRBSKXLVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O8/c1-18-24(28(35)39-3)26(22-5-4-6-23(15-22)33(37)38)25(19(2)31-18)29(36)41-14-13-40-27(34)21-9-7-20(8-10-21)16-32-12-11-30-17-32/h4-12,15,17,24,26H,13-14,16H2,1-3H3.

What are the key properties of 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 560.56 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[4-(imidazol-1-ylmethyl)benzoyl]oxyethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54337156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).