3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

C28H33N3O6 — CID 163162563

About 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163162563) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163162563
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([NH+]([O-])O)c1
• InChI: InChI=1S/C28H33N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29,31,34H,8,13-14,16-17H2,1-3H3
• InChIKey: LEBXNCMKFRTUEX-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 115.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (CID 163162563) is 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([NH+]([O-])O)c1.

What is the InChIKey of 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?

The InChIKey is LEBXNCMKFRTUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29,31,34H,8,13-14,16-17H2,1-3H3.

What are the key properties of 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?

3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 507.59 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163162563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).