diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C29H40N2O6 — CID 57062719

About diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57062719) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
• PubChem CID: 57062719
• Molecular Formula: C29H40N2O6
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.29
• IUPAC Name: diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OCC)C1c1ccccc1C=C(CC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40N2O6/c1-9-19(26(32)37-29(5,6)7)16-20-14-12-13-15-21(20)24-23(27(33)35-10-2)18(4)31-22(17-30-8)25(24)28(34)36-11-3/h12-17,22-25H,9-11H2,1-8H3/b19-16?,30-17+
• InChIKey: JPPFPNAMDYDVQG-QKSAHPRHSA-N
• XLogP: 4.81
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

The IUPAC name of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57062719) is diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

What is the SMILES notation for diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

The canonical SMILES for diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OCC)C1c1ccccc1C=C(CC)C(=O)OC(C)(C)C.

What is the InChIKey of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

The InChIKey is JPPFPNAMDYDVQG-QKSAHPRHSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-9-19(26(32)37-29(5,6)7)16-20-14-12-13-15-21(20)24-23(27(33)35-10-2)18(4)31-22(17-30-8)25(24)28(34)36-11-3/h12-17,22-25H,9-11H2,1-8H3/b19-16?,30-17+.

What are the key properties of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?

diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 512.65 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 6-methyl-2-(methyliminomethyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]but-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57062719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).