3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C29H33N3O6 — CID 18604960

About 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 18604960) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 18604960
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H](CN2CCCCC2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H33N3O6/c1-19-25(28(33)37-3)27(22-13-10-14-23(17-22)32(35)36)26(20(2)30-19)29(34)38-24(21-11-6-4-7-12-21)18-31-15-8-5-9-16-31/h4,6-7,10-14,17,24,27,30H,5,8-9,15-16,18H2,1-3H3/t24-,27+/m0/s1
• InChIKey: NCTOIHOIGNXTKU-RPLLCQBOSA-N
• XLogP: 4.77
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 18604960) is 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H](CN2CCCCC2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is NCTOIHOIGNXTKU-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-19-25(28(33)37-3)27(22-13-10-14-23(17-22)32(35)36)26(20(2)30-19)29(34)38-24(21-11-6-4-7-12-21)18-31-15-8-5-9-16-31/h4,6-7,10-14,17,24,27,30H,5,8-9,15-16,18H2,1-3H3/t24-,27+/m0/s1.

What are the key properties of 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 519.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[(1R)-1-phenyl-2-piperidin-1-ylethyl] (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 18604960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).