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

C35H41Cl2N5O6S — CID 10123034

IUPACdimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C(C)=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C35H41Cl2N5O6S/c1-20(43)42-21-7-8-22(42)18-23(17-21)40-12-14-41(15-13-40)29(44)19-27-32(35(46)48-3)33(30-24(36)5-4-6-25(30)37)31(34(45)47-2)26(39-27)9-10-28-38-11-16-49-28/h4-6,11,16,21-23,33,39H,7-10,12-15,17-19H2,1-3H3
InChIKeyIRMFDYJXPJCMGH-UHFFFAOYSA-N
MW730.72 g/mol
LogP4.70
Rot. Bonds9

About 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

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 (PubChem CID 10123034) has the molecular formula C35H41Cl2N5O6S and a molecular weight of 730.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10123034
Molecular FormulaC35H41Cl2N5O6S
Molecular Weight730.72 g/mol
Exact Mass729.22
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C(C)=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C35H41Cl2N5O6S/c1-20(43)42-21-7-8-22(42)18-23(17-21)40-12-14-41(15-13-40)29(44)19-27-32(35(46)48-3)33(30-24(36)5-4-6-25(30)37)31(34(45)47-2)26(39-27)9-10-28-38-11-16-49-28/h4-6,11,16,21-23,33,39H,7-10,12-15,17-19H2,1-3H3
InChIKeyIRMFDYJXPJCMGH-UHFFFAOYSA-N
XLogP4.70
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.72
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C(C)=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is IRMFDYJXPJCMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N5O6S/c1-20(43)42-21-7-8-22(42)18-23(17-21)40-12-14-41(15-13-40)29(44)19-27-32(35(46)48-3)33(30-24(36)5-4-6-25(30)37)31(34(45)47-2)26(39-27)9-10-28-38-11-16-49-28/h4-6,11,16,21-23,33,39H,7-10,12-15,17-19H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 730.72 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10123034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).