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

C20H25ClN2O5 — CID 121499162

IUPAC3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2Cl)C(C(=O)OC)=C(C)N[C@H]1COCCN
InChIInChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,15,23H,4,9-11,22H2,1-3H3/t15-/m0/s1
InChIKeyQBACXYIKCUOTKW-HNNXBMFYSA-N
MW408.88 g/mol
LogP2.05
Rot. Bonds8

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

3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate (PubChem CID 121499162) has the molecular formula C20H25ClN2O5 and a molecular weight of 408.88 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate
PubChem CID121499162
Molecular FormulaC20H25ClN2O5
Molecular Weight408.88 g/mol
Exact Mass408.15
IUPAC Name3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2Cl)C(C(=O)OC)=C(C)N[C@H]1COCCN
InChIInChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,15,23H,4,9-11,22H2,1-3H3/t15-/m0/s1
InChIKeyQBACXYIKCUOTKW-HNNXBMFYSA-N
XLogP2.05
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate (CID 121499162) is 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccccc2Cl)C(C(=O)OC)=C(C)N[C@H]1COCCN.
What is the InChIKey of 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QBACXYIKCUOTKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,15,23H,4,9-11,22H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate has a molecular weight of 408.88 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl (2R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,2-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 121499162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).