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

C34H39Cl2N5O6S — CID 10122951

IUPACdimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C34H39Cl2N5O6S/c1-46-33(44)30-25(8-9-27-37-10-15-48-27)38-26(31(34(45)47-2)32(30)29-23(35)4-3-5-24(29)36)18-28(43)40-13-11-39(12-14-40)22-16-20-6-7-21(17-22)41(20)19-42/h3-5,10,15,19-22,32,38H,6-9,11-14,16-18H2,1-2H3
InChIKeyHWFYNZYVIVYUSP-UHFFFAOYSA-N
MW716.69 g/mol
LogP4.31
Rot. Bonds10

About 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

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 (PubChem CID 10122951) has the molecular formula C34H39Cl2N5O6S and a molecular weight of 716.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID10122951
Molecular FormulaC34H39Cl2N5O6S
Molecular Weight716.69 g/mol
Exact Mass715.20
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C34H39Cl2N5O6S/c1-46-33(44)30-25(8-9-27-37-10-15-48-27)38-26(31(34(45)47-2)32(30)29-23(35)4-3-5-24(29)36)18-28(43)40-13-11-39(12-14-40)22-16-20-6-7-21(17-22)41(20)19-42/h3-5,10,15,19-22,32,38H,6-9,11-14,16-18H2,1-2H3
InChIKeyHWFYNZYVIVYUSP-UHFFFAOYSA-N
XLogP4.31
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.69
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CC4CCC(C3)N4C=O)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is HWFYNZYVIVYUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N5O6S/c1-46-33(44)30-25(8-9-27-37-10-15-48-27)38-26(31(34(45)47-2)32(30)29-23(35)4-3-5-24(29)36)18-28(43)40-13-11-39(12-14-40)22-16-20-6-7-21(17-22)41(20)19-42/h3-5,10,15,19-22,32,38H,6-9,11-14,16-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 716.69 g/mol, XLogP of 4.31, 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-[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 is sourced from PubChem (CID 10122951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).