3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride

C109H132Cl3N7O27 — CID 160992588

About 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride (PubChem CID 160992588) has the molecular formula C109H132Cl3N7O27 and a molecular weight of 2080.64 g/mol. Its IUPAC name is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride.

Molecular Properties

• Compound Name: 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride
• PubChem CID: 160992588
• Molecular Formula: C109H132Cl3N7O27
• Molecular Weight: 2080.64 g/mol
• Exact Mass: 2077.83
• IUPAC Name: 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride
• SMILES: CCOC(=O)C1=C(C)CC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl.CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C.CCOC(=O)C1=C(COCCN)CC(C)=C(C(=O)OC)C1c1ccccc1Cl.COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-].COC(=O)C1C(C)NC(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.[H][3H]
• InChI: InChI=1S/C26H33N3O6.C26H33NO6.C21H26ClNO5.C19H20Cl2O4.C17H18N2O6.H2/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7;1-4-28-21(25)18-14(12-27-10-9-23)11-13(2)17(20(24)26-3)19(18)15-7-5-6-8-16(15)22;1-5-25-19(23)15-11(3)9-10(2)14(18(22)24-4)16(15)12-7-6-8-13(20)17(12)21;1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23;/h5-12,15,17-18,22-24,27H,13-14,16H2,1-4H3;10-15,23,27H,8-9H2,1-7H3;5-8,19H,4,9-12,23H2,1-3H3;6-8,16H,5,9H2,1-4H3;5-8,15,18H,1-4H3;1H/b;15-14+;;;;/t;;;16-;;/m...0../s1/i;;;;;1+2
• InChIKey: TUVHGNADBYDMQA-MVEABKDJSA-N
• XLogP: 17.96
• TPSA: 450.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2080.64
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride?

The IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride (CID 160992588) is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride.

What is the SMILES notation for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride?

The canonical SMILES for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride is CCOC(=O)C1=C(C)CC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl.CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C.CCOC(=O)C1=C(COCCN)CC(C)=C(C(=O)OC)C1c1ccccc1Cl.COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-].COC(=O)C1C(C)NC(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.[H][3H].

What is the InChIKey of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride?

The InChIKey is TUVHGNADBYDMQA-MVEABKDJSA-N. The full InChI is InChI=1S/C26H33N3O6.C26H33NO6.C21H26ClNO5.C19H20Cl2O4.C17H18N2O6.H2/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7;1-4-28-21(25)18-14(12-27-10-9-23)11-13(2)17(20(24)26-3)19(18)15-7-5-6-8-16(15)22;1-5-25-19(23)15-11(3)9-10(2)14(18(22)24-4)16(15)12-7-6-8-13(20)17(12)21;1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23;/h5-12,15,17-18,22-24,27H,13-14,16H2,1-4H3;10-15,23,27H,8-9H2,1-7H3;5-8,19H,4,9-12,23H2,1-3H3;6-8,16H,5,9H2,1-4H3;5-8,15,18H,1-4H3;1H/b;15-14+;;;;/t;;;16-;;/m...0../s1/i;;;;;1+2.

What are the key properties of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride?

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride has a molecular weight of 2080.64 g/mol, XLogP of 17.96, 32 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-O-ethyl 1-O-methyl 4-(2-aminoethoxymethyl)-2-(2-chlorophenyl)-6-methylcyclohexa-3,6-diene-1,3-dicarboxylate;1-O-ethyl 3-O-methyl (2S)-2-(2,3-dichlorophenyl)-4,6-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate;tritium monohydride is sourced from PubChem (CID 160992588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).