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

C26H30N4O7 — CID 54365507

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

3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54365507) has the molecular formula C26H30N4O7 and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54365507
• Molecular Formula: C26H30N4O7
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1C(C)=NC(C)=C(C(=O)OC(CN2CCCCC2)c2ncco2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H30N4O7/c1-16-21(25(31)35-3)23(18-8-7-9-19(14-18)30(33)34)22(17(2)28-16)26(32)37-20(24-27-10-13-36-24)15-29-11-5-4-6-12-29/h7-10,13-14,20-21,23H,4-6,11-12,15H2,1-3H3
• InChIKey: UPMRMDSUYJFBTA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 137.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54365507) is 3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)=C(C(=O)OC(CN2CCCCC2)c2ncco2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is UPMRMDSUYJFBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7/c1-16-21(25(31)35-3)23(18-8-7-9-19(14-18)30(33)34)22(17(2)28-16)26(32)37-20(24-27-10-13-36-24)15-29-11-5-4-6-12-29/h7-10,13-14,20-21,23H,4-6,11-12,15H2,1-3H3.

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

3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 510.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[1-(1,3-oxazol-2-yl)-2-piperidin-1-ylethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54365507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).