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

C38H48Cl2N4O6S — CID 91424869

IUPACdimethyl 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
SMILESCCCCC1(O)C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)C(CCc4nccs4)=N3)CC1)C2
InChIInChI=1S/C38H48Cl2N4O6S/c1-4-5-13-38(48)23-9-10-24(38)21-25(20-23)43-15-17-44(18-16-43)31(45)22-29-34(37(47)50-3)35(32-26(39)7-6-8-27(32)40)33(36(46)49-2)28(42-29)11-12-30-41-14-19-51-30/h6-8,14,19,23-25,33,35,48H,4-5,9-13,15-18,20-22H2,1-3H3
InChIKeyDDDMRTWMIASSET-UHFFFAOYSA-N
MW759.80 g/mol
LogP6.48
Rot. Bonds12

About 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

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 (PubChem CID 91424869) has the molecular formula C38H48Cl2N4O6S and a molecular weight of 759.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID91424869
Molecular FormulaC38H48Cl2N4O6S
Molecular Weight759.80 g/mol
Exact Mass758.27
IUPAC Namedimethyl 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
SMILESCCCCC1(O)C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)C(CCc4nccs4)=N3)CC1)C2
InChIInChI=1S/C38H48Cl2N4O6S/c1-4-5-13-38(48)23-9-10-24(38)21-25(20-23)43-15-17-44(18-16-43)31(45)22-29-34(37(47)50-3)35(32-26(39)7-6-8-27(32)40)33(36(46)49-2)28(42-29)11-12-30-41-14-19-51-30/h6-8,14,19,23-25,33,35,48H,4-5,9-13,15-18,20-22H2,1-3H3
InChIKeyDDDMRTWMIASSET-UHFFFAOYSA-N
XLogP6.48
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.80
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(O)C2CCC1CC(N1CCN(C(=O)CC3=C(C(=O)OC)C(c4c(Cl)cccc4Cl)C(C(=O)OC)C(CCc4nccs4)=N3)CC1)C2.
What is the InChIKey of 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?
The InChIKey is DDDMRTWMIASSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48Cl2N4O6S/c1-4-5-13-38(48)23-9-10-24(38)21-25(20-23)43-15-17-44(18-16-43)31(45)22-29-34(37(47)50-3)35(32-26(39)7-6-8-27(32)40)33(36(46)49-2)28(42-29)11-12-30-41-14-19-51-30/h6-8,14,19,23-25,33,35,48H,4-5,9-13,15-18,20-22H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 759.80 g/mol, XLogP of 6.48, 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-(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 is sourced from PubChem (CID 91424869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).