5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H31N3O6 — CID 101371068

About 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 101371068) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 101371068
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(22-13-7-8-14-23(22)31(34)35)25(19(2)29-18)28(33)37-21-12-9-15-30(17-21)16-20-10-5-4-6-11-20/h4-8,10-11,13-14,21,26,29H,9,12,15-17H2,1-3H3/t21-,26-/m0/s1
• InChIKey: KKJDXIPLUDHEPZ-LVXARBLLSA-N
• XLogP: 4.21
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.21
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 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 101371068) is 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-].

What is the InChIKey of 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is KKJDXIPLUDHEPZ-LVXARBLLSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(22-13-7-8-14-23(22)31(34)35)25(19(2)29-18)28(33)37-21-12-9-15-30(17-21)16-20-10-5-4-6-11-20/h4-8,10-11,13-14,21,26,29H,9,12,15-17H2,1-3H3/t21-,26-/m0/s1.

What are the key properties of 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 505.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 101371068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).