dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C36H42Cl2N4O7S — CID 10283856

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-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-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10283856) has the molecular formula C36H42Cl2N4O7S and a molecular weight of 745.73 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10283856
• Molecular Formula: C36H42Cl2N4O7S
• Molecular Weight: 745.73 g/mol
• Exact Mass: 744.22
• IUPAC Name: dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(CCc2nccs2)NC(CC(=O)N2CCN(C3CC4CCC(C3)C43OCCO3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C36H42Cl2N4O7S/c1-46-34(44)31-26(8-9-28-39-10-17-50-28)40-27(32(35(45)47-2)33(31)30-24(37)4-3-5-25(30)38)20-29(43)42-13-11-41(12-14-42)23-18-21-6-7-22(19-23)36(21)48-15-16-49-36/h3-5,10,17,21-23,33,40H,6-9,11-16,18-20H2,1-2H3
• InChIKey: DWJBYAURYLKRCR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 119.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.73
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-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-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10283856) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-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-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-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-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-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(C3CC4CCC(C3)C43OCCO3)CC2)=C(C(=O)OC)C1c1c(Cl)cccc1Cl.

What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is DWJBYAURYLKRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N4O7S/c1-46-34(44)31-26(8-9-28-39-10-17-50-28)40-27(32(35(45)47-2)33(31)30-24(37)4-3-5-25(30)38)20-29(43)42-13-11-41(12-14-42)23-18-21-6-7-22(19-23)36(21)48-15-16-49-36/h3-5,10,17,21-23,33,40H,6-9,11-16,18-20H2,1-2H3.

What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-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-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 745.73 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-(2,6-dichlorophenyl)-2-[2-oxo-2-(4-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-ylpiperazin-1-yl)ethyl]-6-[2-(1,3-thiazol-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10283856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).