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

C27H33ClN2O8S — CID 10175242

IUPAC3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H25ClN2O5.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,17,23H,4,9-11,22H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyWYMYCBWPOGFZRZ-UHFFFAOYSA-N
MW581.09 g/mol
LogP3.51
Rot. Bonds9

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

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid (PubChem CID 10175242) has the molecular formula C27H33ClN2O8S and a molecular weight of 581.09 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid
PubChem CID10175242
Molecular FormulaC27H33ClN2O8S
Molecular Weight581.09 g/mol
Exact Mass580.16
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H25ClN2O5.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,17,23H,4,9-11,22H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyWYMYCBWPOGFZRZ-UHFFFAOYSA-N
XLogP3.51
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.09
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid (CID 10175242) is 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid?
The InChIKey is WYMYCBWPOGFZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,17,23H,4,9-11,22H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid?
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid has a molecular weight of 581.09 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 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-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 10175242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).