5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C28H32ClN3O6 — CID 45357925

About 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 45357925) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• PubChem CID: 45357925
• Molecular Formula: C28H32ClN3O6
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.20
• IUPAC Name: 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCCN2Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
• InChI: InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-12-9-13-22(16-21)31(34)35)25(19(2)29-18)28(33)37-23-14-7-8-15-30(23)17-20-10-5-4-6-11-20;/h4-6,9-13,16,23,26,29H,7-8,14-15,17H2,1-3H3;1H
• InChIKey: YFNLBEYTBVYJAU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.03
LogP ≤ 5	4.98
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-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The IUPAC name of 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 45357925) is 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

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

The canonical SMILES for 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCCN2Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl.

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

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

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

5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 542.03 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(1-benzylpiperidin-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 45357925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).