3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H28N4O5 — CID 10252689

IUPAC3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C23H28N4O5/c1-4-32-23(29)21-18(13-31-11-8-24)26-15(2)19(22(28)30-3)20(21)16-6-5-7-17(12-16)27-10-9-25-14-27/h5-7,9-10,12,14,20,26H,4,8,11,13,24H2,1-3H3
InChIKeyDAZRFDYZXXJFTI-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.80
Rot. Bonds9

About 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10252689) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10252689
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1
InChIInChI=1S/C23H28N4O5/c1-4-32-23(29)21-18(13-31-11-8-24)26-15(2)19(22(28)30-3)20(21)16-6-5-7-17(12-16)27-10-9-25-14-27/h5-7,9-10,12,14,20,26H,4,8,11,13,24H2,1-3H3
InChIKeyDAZRFDYZXXJFTI-UHFFFAOYSA-N
XLogP1.80
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10252689) is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1cccc(-n2ccnc2)c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DAZRFDYZXXJFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-32-23(29)21-18(13-31-11-8-24)26-15(2)19(22(28)30-3)20(21)16-6-5-7-17(12-16)27-10-9-25-14-27/h5-7,9-10,12,14,20,26H,4,8,11,13,24H2,1-3H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 440.50 g/mol, XLogP of 1.80, 9 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-aminoethoxymethyl)-4-(3-imidazol-1-ylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10252689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).