3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H30ClN3O8 — CID 14708784

About 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14708784) has the molecular formula C24H30ClN3O8 and a molecular weight of 523.97 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 14708784
• Molecular Formula: C24H30ClN3O8
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.17
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCN(CC(=O)OC)C(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C24H30ClN3O8/c1-5-36-23(31)21-17(13-35-11-10-28(24(26)32)12-18(29)33-3)27-14(2)19(22(30)34-4)20(21)15-8-6-7-9-16(15)25/h6-9,20,27H,5,10-13H2,1-4H3,(H2,26,32)
• InChIKey: VUVKNGAODOWJFI-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 146.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14708784) is 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN(CC(=O)OC)C(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is VUVKNGAODOWJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O8/c1-5-36-23(31)21-17(13-35-11-10-28(24(26)32)12-18(29)33-3)27-14(2)19(22(30)34-4)20(21)15-8-6-7-9-16(15)25/h6-9,20,27H,5,10-13H2,1-4H3,(H2,26,32).

What are the key properties of 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 523.97 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-[2-[carbamoyl-(2-methoxy-2-oxoethyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14708784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).