[2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate

C37H39N5O7 — CID 54364519

About [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate

[2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate (PubChem CID 54364519) has the molecular formula C37H39N5O7 and a molecular weight of 665.75 g/mol. Its IUPAC name is [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate.

Molecular Properties

• Compound Name: [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate
• PubChem CID: 54364519
• Molecular Formula: C37H39N5O7
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.28
• IUPAC Name: [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate
• SMILES: CC1=NC(C)=C(OC(=O)OCCOCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C1c1nnco1
• InChI: InChI=1S/C37H39N5O7/c1-26-32(35-40-38-25-48-35)33(28-10-9-15-31(24-28)42(44)45)34(27(2)39-26)49-36(43)47-23-22-46-21-20-41-18-16-37(17-19-41,29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-15,24-25,32-33H,16-23H2,1-2H3
• InChIKey: UOVLILYLXXPGJT-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 142.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate?

The IUPAC name of [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate (CID 54364519) is [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate.

What is the SMILES notation for [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate?

The canonical SMILES for [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate is CC1=NC(C)=C(OC(=O)OCCOCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C1c1nnco1.

What is the InChIKey of [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate?

The InChIKey is UOVLILYLXXPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O7/c1-26-32(35-40-38-25-48-35)33(28-10-9-15-31(24-28)42(44)45)34(27(2)39-26)49-36(43)47-23-22-46-21-20-41-18-16-37(17-19-41,29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-15,24-25,32-33H,16-23H2,1-2H3.

What are the key properties of [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate?

[2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate has a molecular weight of 665.75 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethyl-4-(3-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[2-(4,4-diphenylpiperidin-1-yl)ethoxy]ethyl carbonate is sourced from PubChem (CID 54364519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).