dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C36H47Cl2N5O5S — CID 91568575

IUPACdimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCNCC1(CN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)C(CCc4nccs4)=N3)CC2)CCCCC1
InChIInChI=1S/C36H47Cl2N5O5S/c1-4-39-22-36(13-6-5-7-14-36)23-42-16-18-43(19-17-42)29(44)21-27-32(35(46)48-3)33(30-24(37)9-8-10-25(30)38)31(34(45)47-2)26(41-27)11-12-28-40-15-20-49-28/h8-10,15,20,31,33,39H,4-7,11-14,16-19,21-23H2,1-3H3
InChIKeyYJZLYAVORSEEBM-UHFFFAOYSA-N
MW732.78 g/mol
LogP5.93
Rot. Bonds13

About dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91568575) has the molecular formula C36H47Cl2N5O5S and a molecular weight of 732.78 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91568575
Molecular FormulaC36H47Cl2N5O5S
Molecular Weight732.78 g/mol
Exact Mass731.27
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCNCC1(CN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)C(CCc4nccs4)=N3)CC2)CCCCC1
InChIInChI=1S/C36H47Cl2N5O5S/c1-4-39-22-36(13-6-5-7-14-36)23-42-16-18-43(19-17-42)29(44)21-27-32(35(46)48-3)33(30-24(37)9-8-10-25(30)38)31(34(45)47-2)26(41-27)11-12-28-40-15-20-49-28/h8-10,15,20,31,33,39H,4-7,11-14,16-19,21-23H2,1-3H3
InChIKeyYJZLYAVORSEEBM-UHFFFAOYSA-N
XLogP5.93
TPSA113.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91568575) is dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCNCC1(CN2CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)C(CCc4nccs4)=N3)CC2)CCCCC1.
What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YJZLYAVORSEEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47Cl2N5O5S/c1-4-39-22-36(13-6-5-7-14-36)23-42-16-18-43(19-17-42)29(44)21-27-32(35(46)48-3)33(30-24(37)9-8-10-25(30)38)31(34(45)47-2)26(41-27)11-12-28-40-15-20-49-28/h8-10,15,20,31,33,39H,4-7,11-14,16-19,21-23H2,1-3H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 732.78 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-[[1-(ethylaminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91568575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).