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

C36H43Cl2N5O6S — CID 10123116

IUPACdimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CCC(N4CCCC4=O)CC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C36H43Cl2N5O6S/c1-48-35(46)32-26(12-13-28-39-14-20-50-28)40-27(33(36(47)49-2)34(32)31-24(37)5-3-6-25(31)38)21-30(45)42-18-16-41(17-19-42)22-8-10-23(11-9-22)43-15-4-7-29(43)44/h3,5-6,14,20,22-23,34,40H,4,7-13,15-19,21H2,1-2H3
InChIKeyRMAUCTJWVQJPNV-UHFFFAOYSA-N
MW744.74 g/mol
LogP5.09
Rot. Bonds10

About 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

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 (PubChem CID 10123116) has the molecular formula C36H43Cl2N5O6S and a molecular weight of 744.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10123116
Molecular FormulaC36H43Cl2N5O6S
Molecular Weight744.74 g/mol
Exact Mass743.23
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CCC(N4CCCC4=O)CC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C36H43Cl2N5O6S/c1-48-35(46)32-26(12-13-28-39-14-20-50-28)40-27(33(36(47)49-2)34(32)31-24(37)5-3-6-25(31)38)21-30(45)42-18-16-41(17-19-42)22-8-10-23(11-9-22)43-15-4-7-29(43)44/h3,5-6,14,20,22-23,34,40H,4,7-13,15-19,21H2,1-2H3
InChIKeyRMAUCTJWVQJPNV-UHFFFAOYSA-N
XLogP5.09
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.74
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CCC(N4CCCC4=O)CC3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is RMAUCTJWVQJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Cl2N5O6S/c1-48-35(46)32-26(12-13-28-39-14-20-50-28)40-27(33(36(47)49-2)34(32)31-24(37)5-3-6-25(31)38)21-30(45)42-18-16-41(17-19-42)22-8-10-23(11-9-22)43-15-4-7-29(43)44/h3,5-6,14,20,22-23,34,40H,4,7-13,15-19,21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 744.74 g/mol, XLogP of 5.09, 10 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-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]piperazin-1-yl]ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10123116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).