5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C29H35FN2O4 — CID 54359790

About 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54359790) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54359790
• Molecular Formula: C29H35FN2O4
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.26
• IUPAC Name: 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1ccccc1F
• InChI: InChI=1S/C29H35FN2O4/c1-19-24(27(33)35-6)26(22-14-10-11-15-23(22)30)25(20(2)31-19)28(34)36-18-29(3,4)17-32(5)16-21-12-8-7-9-13-21/h7-15,24,26H,16-18H2,1-6H3
• InChIKey: ULRYUNRHYICNCL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54359790) is 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1ccccc1F.

What is the InChIKey of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ULRYUNRHYICNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-19-24(27(33)35-6)26(22-14-10-11-15-23(22)30)25(20(2)31-19)28(34)36-18-29(3,4)17-32(5)16-21-12-8-7-9-13-21/h7-15,24,26H,16-18H2,1-6H3.

What are the key properties of 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 494.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl] 3-O-methyl 4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54359790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).