3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C29H28N4O9 — CID 23185641

About 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 23185641) has the molecular formula C29H28N4O9 and a molecular weight of 576.56 g/mol. Its IUPAC name is 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 23185641
• Molecular Formula: C29H28N4O9
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.19
• IUPAC Name: 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C#N)NC(C)=C(C(=O)OCCNC(=O)Cc2ccc(OCC3CO3)cc2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H28N4O9/c1-17-25(26(19-4-3-5-20(13-19)33(37)38)27(28(35)39-2)23(14-30)32-17)29(36)40-11-10-31-24(34)12-18-6-8-21(9-7-18)41-15-22-16-42-22/h3-9,13,22,26,32H,10-12,15-16H2,1-2H3,(H,31,34)
• InChIKey: QJFAZZOPEQPMTI-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 182.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 23185641) is 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C#N)NC(C)=C(C(=O)OCCNC(=O)Cc2ccc(OCC3CO3)cc2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is QJFAZZOPEQPMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O9/c1-17-25(26(19-4-3-5-20(13-19)33(37)38)27(28(35)39-2)23(14-30)32-17)29(36)40-11-10-31-24(34)12-18-6-8-21(9-7-18)41-15-22-16-42-22/h3-9,13,22,26,32H,10-12,15-16H2,1-2H3,(H,31,34).

What are the key properties of 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 576.56 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[2-[[2-[4-(oxiran-2-ylmethoxy)phenyl]acetyl]amino]ethyl] 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 23185641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).