3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C23H28N4O9 — CID 13092131

About 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13092131) has the molecular formula C23H28N4O9 and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 13092131
• Molecular Formula: C23H28N4O9
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.19
• IUPAC Name: 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(COC(N)=O)NC(C)=C(C(=O)OCCN2CCOCC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H28N4O9/c1-14-18(22(29)35-11-8-26-6-9-34-10-7-26)19(15-4-3-5-16(12-15)27(31)32)20(21(28)33-2)17(25-14)13-36-23(24)30/h3-5,12,19,25H,6-11,13H2,1-2H3,(H2,24,30)
• InChIKey: HJBVISZPNCSIQN-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 172.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 13092131) is 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(COC(N)=O)NC(C)=C(C(=O)OCCN2CCOCC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is HJBVISZPNCSIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O9/c1-14-18(22(29)35-11-8-26-6-9-34-10-7-26)19(15-4-3-5-16(12-15)27(31)32)20(21(28)33-2)17(25-14)13-36-23(24)30/h3-5,12,19,25H,6-11,13H2,1-2H3,(H2,24,30).

What are the key properties of 3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-(2-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 504.50 g/mol, XLogP of 0.95, 9 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-morpholin-4-ylethyl) 2-(carbamoyloxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13092131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).