ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C27H29N5O5 — CID 135833436

About ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 135833436) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 135833436
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H29N5O5/c1-5-36-27(33)24-18(3)28-17(2)23(25(24)20-12-9-13-21(14-20)32(34)35)26-29-22(30-37-26)16-31(4)15-19-10-7-6-8-11-19/h6-14,25,28H,5,15-16H2,1-4H3
• InChIKey: JBYYARXKXGNUFF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 123.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 135833436) is ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is JBYYARXKXGNUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-5-36-27(33)24-18(3)28-17(2)23(25(24)20-12-9-13-21(14-20)32(34)35)26-29-22(30-37-26)16-31(4)15-19-10-7-6-8-11-19/h6-14,25,28H,5,15-16H2,1-4H3.

What are the key properties of ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[[benzyl(methyl)amino]methyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 135833436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).