3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C39H47N4O7P — CID 10259267

About 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 10259267) has the molecular formula C39H47N4O7P and a molecular weight of 714.80 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 10259267
• Molecular Formula: C39H47N4O7P
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.32
• IUPAC Name: 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
• InChI: InChI=1S/C39H47N4O7P/c1-28-34(35(32-17-11-18-33(25-32)43(45)46)37(29(2)40-28)51(47)49-26-39(3,4)27-50-51)38(44)48-24-12-19-41-20-22-42(23-21-41)36(30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-11,13-18,25,35-36,40H,12,19-24,26-27H2,1-4H3
• InChIKey: HQGONOSZYNVJBW-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 123.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 10259267) is 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1.

What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is HQGONOSZYNVJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N4O7P/c1-28-34(35(32-17-11-18-33(25-32)43(45)46)37(29(2)40-28)51(47)49-26-39(3,4)27-50-51)38(44)48-24-12-19-41-20-22-42(23-21-41)36(30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-11,13-18,25,35-36,40H,12,19-24,26-27H2,1-4H3.

What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 714.80 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzhydrylpiperazin-1-yl)propyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10259267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).