dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C34H39Cl2N5O6S — CID 91059496

IUPACdimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)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(C34CCCC(CC3)N4C=O)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C34H39Cl2N5O6S/c1-46-32(44)29-24(8-9-26-37-13-18-48-26)38-25(30(33(45)47-2)31(29)28-22(35)6-3-7-23(28)36)19-27(43)39-14-16-40(17-15-39)34-11-4-5-21(10-12-34)41(34)20-42/h3,6-7,13,18,20-21,29,31H,4-5,8-12,14-17,19H2,1-2H3
InChIKeyLALDGUXSNLYXFN-UHFFFAOYSA-N
MW716.69 g/mol
LogP4.87
Rot. Bonds10

About dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91059496) has the molecular formula C34H39Cl2N5O6S and a molecular weight of 716.69 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91059496
Molecular FormulaC34H39Cl2N5O6S
Molecular Weight716.69 g/mol
Exact Mass715.20
IUPAC Namedimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)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(C34CCCC(CC3)N4C=O)CC2)N=C(CCc2nccs2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
InChIInChI=1S/C34H39Cl2N5O6S/c1-46-32(44)29-24(8-9-26-37-13-18-48-26)38-25(30(33(45)47-2)31(29)28-22(35)6-3-7-23(28)36)19-27(43)39-14-16-40(17-15-39)34-11-4-5-21(10-12-34)41(34)20-42/h3,6-7,13,18,20-21,29,31H,4-5,8-12,14-17,19H2,1-2H3
InChIKeyLALDGUXSNLYXFN-UHFFFAOYSA-N
XLogP4.87
TPSA121.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.69
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 91059496) is dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)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(C34CCCC(CC3)N4C=O)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LALDGUXSNLYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39Cl2N5O6S/c1-46-32(44)29-24(8-9-26-37-13-18-48-26)38-25(30(33(45)47-2)31(29)28-22(35)6-3-7-23(28)36)19-27(43)39-14-16-40(17-15-39)34-11-4-5-21(10-12-34)41(34)20-42/h3,6-7,13,18,20-21,29,31H,4-5,8-12,14-17,19H2,1-2H3.
What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-6-[2-[4-(8-formyl-8-azabicyclo[3.2.1]octan-1-yl)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-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 716.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 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-formyl-8-azabicyclo[3.2.1]octan-1-yl)piperazin-1-yl]-2-oxoethyl]-2-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91059496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).