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

C37H46Cl2N4O6S — CID 91373383

IUPACdimethyl 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
SMILESCOC(=O)C1=C(CC(=O)N2CCN(C3CC4CCC(C3)C4(O)C(C)C)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H46Cl2N4O6S/c1-21(2)37(47)22-8-9-23(37)19-24(18-22)42-13-15-43(16-14-42)30(44)20-28-33(36(46)49-4)34(31-25(38)6-5-7-26(31)39)32(35(45)48-3)27(41-28)10-11-29-40-12-17-50-29/h5-7,12,17,21-24,32,34,47H,8-11,13-16,18-20H2,1-4H3
InChIKeyRFMMJYJRLDDFBH-UHFFFAOYSA-N
MW745.77 g/mol
LogP5.95
Rot. Bonds10

About 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

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 (PubChem CID 91373383) has the molecular formula C37H46Cl2N4O6S and a molecular weight of 745.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID91373383
Molecular FormulaC37H46Cl2N4O6S
Molecular Weight745.77 g/mol
Exact Mass744.25
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(CC(=O)N2CCN(C3CC4CCC(C3)C4(O)C(C)C)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C37H46Cl2N4O6S/c1-21(2)37(47)22-8-9-23(37)19-24(18-22)42-13-15-43(16-14-42)30(44)20-28-33(36(46)49-4)34(31-25(38)6-5-7-26(31)39)32(35(45)48-3)27(41-28)10-11-29-40-12-17-50-29/h5-7,12,17,21-24,32,34,47H,8-11,13-16,18-20H2,1-4H3
InChIKeyRFMMJYJRLDDFBH-UHFFFAOYSA-N
XLogP5.95
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.77
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CC(=O)N2CCN(C3CC4CCC(C3)C4(O)C(C)C)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is RFMMJYJRLDDFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46Cl2N4O6S/c1-21(2)37(47)22-8-9-23(37)19-24(18-22)42-13-15-43(16-14-42)30(44)20-28-33(36(46)49-4)34(31-25(38)6-5-7-26(31)39)32(35(45)48-3)27(41-28)10-11-29-40-12-17-50-29/h5-7,12,17,21-24,32,34,47H,8-11,13-16,18-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 745.77 g/mol, XLogP of 5.95, 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)-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 is sourced from PubChem (CID 91373383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).