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

C37H45Cl2N5O6S — CID 10305923

IUPACdimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CCC3(N4CCCC4=O)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H45Cl2N5O6S/c1-49-35(47)32-26(10-11-28-40-15-22-51-28)41-27(33(36(48)50-2)34(32)31-24(38)7-5-8-25(31)39)23-30(46)43-20-18-42(19-21-43)17-14-37(12-3-4-13-37)44-16-6-9-29(44)45/h5,7-8,15,22,34,41H,3-4,6,9-14,16-21,23H2,1-2H3
InChIKeyPIOFQDWZYQLZMO-UHFFFAOYSA-N
MW758.77 g/mol
LogP5.48
Rot. Bonds12

About 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

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 (PubChem CID 10305923) has the molecular formula C37H45Cl2N5O6S and a molecular weight of 758.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10305923
Molecular FormulaC37H45Cl2N5O6S
Molecular Weight758.77 g/mol
Exact Mass757.25
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CCC3(N4CCCC4=O)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H45Cl2N5O6S/c1-49-35(47)32-26(10-11-28-40-15-22-51-28)41-27(33(36(48)50-2)34(32)31-24(38)7-5-8-25(31)39)23-30(46)43-20-18-42(19-21-43)17-14-37(12-3-4-13-37)44-16-6-9-29(44)45/h5,7-8,15,22,34,41H,3-4,6,9-14,16-21,23H2,1-2H3
InChIKeyPIOFQDWZYQLZMO-UHFFFAOYSA-N
XLogP5.48
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.77
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

Dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 9853136
Dimethyl 2-[2-[4-[(1-cyanocyclohexyl)methyl]-1-piperazinyl]-2-oxoethyl]4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 9918111
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10122613
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10122951
Dimethyl 2-[2-[4-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10123034
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-[4-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10123116
Dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-[2-[1-(diethylamino)cyclopentyl]ethyl]piperazin-1-yl]-2-oxoethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10123124
Dimethyl 2-[2-[4-[[1-[(cyclopentylamino)methyl]cyclopentyl]methyl]-1-piperazinyl]-2-oxoethyl]-4-(2,6dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 10123192
Dimethyl 2-[2-[4-[(1-cyanocyclopentyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10146616
Dimethyl 2-[2-[4-[(1-aminocyclohexyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10146645
Dimethyl 2-[2-[4-[[1-(aminomethyl)cyclopentyl]methyl]-1-piperazinyl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 10146646
Dimethyl 2-[2-[4-(3-acetamido-2,2-dimethylpropyl)piperazin-1-yl]-2-oxoethyl]-4-(2,6-dichlorophenyl)-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 10146775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(CCC3(N4CCCC4=O)CCCC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is PIOFQDWZYQLZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Cl2N5O6S/c1-49-35(47)32-26(10-11-28-40-15-22-51-28)41-27(33(36(48)50-2)34(32)31-24(38)7-5-8-25(31)39)23-30(46)43-20-18-42(19-21-43)17-14-37(12-3-4-13-37)44-16-6-9-29(44)45/h5,7-8,15,22,34,41H,3-4,6,9-14,16-21,23H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 758.77 g/mol, XLogP of 5.48, 12 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)-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 is sourced from PubChem (CID 10305923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).