bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C49H60N4O8 — CID 70425260

About bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70425260) has the molecular formula C49H60N4O8 and a molecular weight of 833.04 g/mol. Its IUPAC name is bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70425260
• Molecular Formula: C49H60N4O8
• Molecular Weight: 833.04 g/mol
• Exact Mass: 832.44
• IUPAC Name: bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC2CC(C3CCN(Cc4ccccc4)CC3)C(C)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CC(C3CCN(Cc4ccccc4)CC3)C(C)O2)=C(C)N1
• InChI: InChI=1S/C49H60N4O8/c1-31-45(48(54)60-43-27-41(33(3)58-43)37-18-22-51(23-19-37)29-35-12-7-5-8-13-35)47(39-16-11-17-40(26-39)53(56)57)46(32(2)50-31)49(55)61-44-28-42(34(4)59-44)38-20-24-52(25-21-38)30-36-14-9-6-10-15-36/h5-17,26,33-34,37-38,41-44,47,50H,18-25,27-30H2,1-4H3
• InChIKey: ZZFPTPOHJAJEHB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 132.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.04
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70425260) is bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC2CC(C3CCN(Cc4ccccc4)CC3)C(C)O2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CC(C3CCN(Cc4ccccc4)CC3)C(C)O2)=C(C)N1.

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

The InChIKey is ZZFPTPOHJAJEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N4O8/c1-31-45(48(54)60-43-27-41(33(3)58-43)37-18-22-51(23-19-37)29-35-12-7-5-8-13-35)47(39-16-11-17-40(26-39)53(56)57)46(32(2)50-31)49(55)61-44-28-42(34(4)59-44)38-20-24-52(25-21-38)30-36-14-9-6-10-15-36/h5-17,26,33-34,37-38,41-44,47,50H,18-25,27-30H2,1-4H3.

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

bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 833.04 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70425260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).