dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

C47H60Cl2N6O8 — CID 90743259

About dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 90743259) has the molecular formula C47H60Cl2N6O8 and a molecular weight of 907.94 g/mol. Its IUPAC name is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 90743259
• Molecular Formula: C47H60Cl2N6O8
• Molecular Weight: 907.94 g/mol
• Exact Mass: 906.38
• IUPAC Name: dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(CCc2ccccc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)N=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)C(C(=O)OC)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C47H60Cl2N6O8/c1-47(2,3)63-46(60)55-24-22-54(23-25-55)43(57)33-11-8-7-10-29(33)14-17-36-40(44(58)61-5)42(39-34(48)12-9-13-35(39)49)41(45(59)62-6)37(50-36)28-38(56)53-20-18-52(19-21-53)32-26-30-15-16-31(27-32)51(30)4/h7-13,30-32,41-42H,14-28H2,1-6H3
• InChIKey: JJWGMLURRXNYSI-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 141.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.94
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 90743259) is dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CCc2ccccc2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)N=C(CC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)C(C(=O)OC)C1c1c(Cl)cccc1Cl.

What is the InChIKey of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is JJWGMLURRXNYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60Cl2N6O8/c1-47(2,3)63-46(60)55-24-22-54(23-25-55)43(57)33-11-8-7-10-29(33)14-17-36-40(44(58)61-5)42(39-34(48)12-9-13-35(39)49)41(45(59)62-6)37(50-36)28-38(56)53-20-18-52(19-21-53)32-26-30-15-16-31(27-32)51(30)4/h7-13,30-32,41-42H,14-28H2,1-6H3.

What are the key properties of dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate?

dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 907.94 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-(2,6-dichlorophenyl)-2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethyl]-6-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]ethyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 90743259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).