5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C22H22Cl2N2O6 — CID 54492910

IUPAC5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCC#CC(N)=O)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N2O6/c1-4-32-22(29)19-15(11-31-10-6-9-16(25)27)26-12(2)17(21(28)30-3)18(19)13-7-5-8-14(23)20(13)24/h5,7-8,17-18H,4,10-11H2,1-3H3,(H2,25,27)
InChIKeyXXAKQNLWRSATIS-UHFFFAOYSA-N
MW481.33 g/mol
LogP2.66
Rot. Bonds7

About 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54492910) has the molecular formula C22H22Cl2N2O6 and a molecular weight of 481.33 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54492910
Molecular FormulaC22H22Cl2N2O6
Molecular Weight481.33 g/mol
Exact Mass480.09
IUPAC Name5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCC#CC(N)=O)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N2O6/c1-4-32-22(29)19-15(11-31-10-6-9-16(25)27)26-12(2)17(21(28)30-3)18(19)13-7-5-8-14(23)20(13)24/h5,7-8,17-18H,4,10-11H2,1-3H3,(H2,25,27)
InChIKeyXXAKQNLWRSATIS-UHFFFAOYSA-N
XLogP2.66
TPSA117.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194832
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57071468
5-O-ethyl 3-O-methyl 6-(carbamimidoylsulfanylmethyl)-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57039817
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54491771
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54547757
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54269058
5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
5-O-ethyl 3-O-methyl 6-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54079956
5-O-ethyl 3-O-methyl 6-[2-[4-(5-amino-2-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411258
ethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-prop-2-enoyl-3,4-dihydropyridine-3-carboxylate
CID 91325089

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54492910) is 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCC#CC(N)=O)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XXAKQNLWRSATIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O6/c1-4-32-22(29)19-15(11-31-10-6-9-16(25)27)26-12(2)17(21(28)30-3)18(19)13-7-5-8-14(23)20(13)24/h5,7-8,17-18H,4,10-11H2,1-3H3,(H2,25,27).
What are the key properties of 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 481.33 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54492910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).