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

C36H45Cl2N5O6S — CID 91556998

IUPACdimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)N2CCN(CC3(CNC(C)=O)CCCCC3)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C36H45Cl2N5O6S/c1-23(44)40-21-36(12-5-4-6-13-36)22-42-15-17-43(18-16-42)29(45)20-27-32(35(47)49-3)33(30-24(37)8-7-9-25(30)38)31(34(46)48-2)26(41-27)10-11-28-39-14-19-50-28/h7-9,14,19,31,33H,4-6,10-13,15-18,20-22H2,1-3H3,(H,40,44)
InChIKeyGWVFQKKDDYCFOO-UHFFFAOYSA-N
MW746.76 g/mol
LogP5.46
Rot. Bonds12

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

dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91556998) has the molecular formula C36H45Cl2N5O6S and a molecular weight of 746.76 g/mol. Its IUPAC name is dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91556998
Molecular FormulaC36H45Cl2N5O6S
Molecular Weight746.76 g/mol
Exact Mass745.25
IUPAC Namedimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CC(=O)N2CCN(CC3(CNC(C)=O)CCCCC3)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C36H45Cl2N5O6S/c1-23(44)40-21-36(12-5-4-6-13-36)22-42-15-17-43(18-16-42)29(45)20-27-32(35(47)49-3)33(30-24(37)8-7-9-25(30)38)31(34(46)48-2)26(41-27)10-11-28-39-14-19-50-28/h7-9,14,19,31,33H,4-6,10-13,15-18,20-22H2,1-3H3,(H,40,44)
InChIKeyGWVFQKKDDYCFOO-UHFFFAOYSA-N
XLogP5.46
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.76
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
dimethyl 4-(2,6-dichlorophenyl)-6-[2-oxo-2-[4-[3-(2-oxopyrrolidin-1-yl)propyl]piperazin-1-yl]ethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91523342
dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91059496
dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-hydroxy-8-propan-2-yl-3-bicyclo[3.2.1]octanyl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91373383
dimethyl 6-[2-[4-(8-butyl-8-hydroxy-3-bicyclo[3.2.1]octanyl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91424869
dimethyl 4-(2,6-dichlorophenyl)-2-(2-methoxy-2-oxoethyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91368399
dimethyl 2-[2-[4-[[1-(aminomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-[2-(morpholin-4-ylmethyl)phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91415454
dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[[1-[(2-oxopyrrolidin-1-yl)methyl]cyclopentyl]methyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10169377
dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfonylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54562421
dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[2-[1-(2-oxopyrrolidin-1-yl)cyclopentyl]ethyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10305923
dimethyl 4-(2,6-dichlorophenyl)-6-[(4-methoxyphenyl)sulfinylmethyl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57046174
2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid
CID 91128229

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91556998) is dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CC(=O)N2CCN(CC3(CNC(C)=O)CCCCC3)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is GWVFQKKDDYCFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45Cl2N5O6S/c1-23(44)40-21-36(12-5-4-6-13-36)22-42-15-17-43(18-16-42)29(45)20-27-32(35(47)49-3)33(30-24(37)8-7-9-25(30)38)31(34(46)48-2)26(41-27)10-11-28-39-14-19-50-28/h7-9,14,19,31,33H,4-6,10-13,15-18,20-22H2,1-3H3,(H,40,44).
What are the key properties of dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 746.76 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-[2-[4-[[1-(acetamidomethyl)cyclohexyl]methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91556998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).