3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H26N4O6 — CID 70515373

About 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70515373) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70515373
• Molecular Formula: C22H26N4O6
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.19
• IUPAC Name: 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)C)=C(C)N1
• InChI: InChI=1S/C22H26N4O6/c1-14-18(21(27)31-11-6-9-23)20(16-7-5-8-17(13-16)26(29)30)19(15(2)24-14)22(28)32-12-10-25(3)4/h5,7-8,13,20,24H,6,10-12H2,1-4H3
• InChIKey: MYWQIPOBGBPELI-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 134.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	2.39
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 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70515373) is 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)C)=C(C)N1.

What is the InChIKey of 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is MYWQIPOBGBPELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-14-18(21(27)31-11-6-9-23)20(16-7-5-8-17(13-16)26(29)30)19(15(2)24-14)22(28)32-12-10-25(3)4/h5,7-8,13,20,24H,6,10-12H2,1-4H3.

What are the key properties of 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 442.47 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(2-cyanoethyl) 5-O-[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70515373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).