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

C29H32N6O7 — CID 57302152

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

[2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (PubChem CID 57302152) has the molecular formula C29H32N6O7 and a molecular weight of 576.61 g/mol. Its IUPAC name is [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.

Molecular Properties

• Compound Name: [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
• PubChem CID: 57302152
• Molecular Formula: C29H32N6O7
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.23
• IUPAC Name: [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate
• SMILES: COc1ccccc1N1CCN(CCOC(=O)OC2=C(C)N=C(C)C(c3nnco3)C2c2ccccc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C29H32N6O7/c1-19-25(28-32-30-18-41-28)26(21-8-4-5-9-22(21)35(37)38)27(20(2)31-19)42-29(36)40-17-16-33-12-14-34(15-13-33)23-10-6-7-11-24(23)39-3/h4-11,18,25-26H,12-17H2,1-3H3
• InChIKey: RBFGVTTWYVPACF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 145.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate?

The IUPAC name of [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate (CID 57302152) is [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate.

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

The canonical SMILES for [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is COc1ccccc1N1CCN(CCOC(=O)OC2=C(C)N=C(C)C(c3nnco3)C2c2ccccc2[N+](=O)[O-])CC1.

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

The InChIKey is RBFGVTTWYVPACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O7/c1-19-25(28-32-30-18-41-28)26(21-8-4-5-9-22(21)35(37)38)27(20(2)31-19)42-29(36)40-17-16-33-12-14-34(15-13-33)23-10-6-7-11-24(23)39-3/h4-11,18,25-26H,12-17H2,1-3H3.

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

[2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate has a molecular weight of 576.61 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethyl-4-(2-nitrophenyl)-3-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridin-5-yl] 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl carbonate is sourced from PubChem (CID 57302152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).