2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

C38H43N4O7P — CID 21226959

About 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (PubChem CID 21226959) has the molecular formula C38H43N4O7P and a molecular weight of 698.76 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
• PubChem CID: 21226959
• Molecular Formula: C38H43N4O7P
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.29
• IUPAC Name: 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
• SMILES: Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C38H43N4O7P/c1-26-24-27(2)49-50(46,48-26)37-29(4)39-28(3)34(35(37)32-16-11-17-33(25-32)42(44)45)38(43)47-23-22-40-18-20-41(21-19-40)36(30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-17,25-27,36H,18-24H2,1-4H3/t26-,27-/m1/s1
• InChIKey: PFKHLXIJSNUZDT-KAYWLYCHSA-N
• XLogP: 6.87
• TPSA: 124.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	6.87
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (CID 21226959) is 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

The InChIKey is PFKHLXIJSNUZDT-KAYWLYCHSA-N. The full InChI is InChI=1S/C38H43N4O7P/c1-26-24-27(2)49-50(46,48-26)37-29(4)39-28(3)34(35(37)32-16-11-17-33(25-32)42(44)45)38(43)47-23-22-40-18-20-41(21-19-40)36(30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-17,25-27,36H,18-24H2,1-4H3/t26-,27-/m1/s1.

What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?

2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 698.76 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-[(4R,6R)-4,6-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 21226959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).