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

C38H45N4O7P — CID 3079097

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

2-(4-benzhydrylpiperazin-1-yl)ethyl 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 3079097) has the molecular formula C38H45N4O7P and a molecular weight of 700.77 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)ethyl 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: 2-(4-benzhydrylpiperazin-1-yl)ethyl 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: 3079097
• Molecular Formula: C38H45N4O7P
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.30
• IUPAC Name: 2-(4-benzhydrylpiperazin-1-yl)ethyl 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)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
• InChI: InChI=1S/C38H45N4O7P/c1-27-33(34(31-16-11-17-32(24-31)42(44)45)36(28(2)39-27)50(46)48-25-38(3,4)26-49-50)37(43)47-23-22-40-18-20-41(21-19-40)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-17,24,34-35,39H,18-23,25-26H2,1-4H3
• InChIKey: MNJWWHVAPBJWFJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 123.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
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-(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 2-(4-benzhydrylpiperazin-1-yl)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 3079097) is 2-(4-benzhydrylpiperazin-1-yl)ethyl 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 2-(4-benzhydrylpiperazin-1-yl)ethyl 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 2-(4-benzhydrylpiperazin-1-yl)ethyl 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)OCCN2CCN(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 2-(4-benzhydrylpiperazin-1-yl)ethyl 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 MNJWWHVAPBJWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N4O7P/c1-27-33(34(31-16-11-17-32(24-31)42(44)45)36(28(2)39-27)50(46)48-25-38(3,4)26-49-50)37(43)47-23-22-40-18-20-41(21-19-40)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-17,24,34-35,39H,18-23,25-26H2,1-4H3.

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

2-(4-benzhydrylpiperazin-1-yl)ethyl 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 700.77 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzhydrylpiperazin-1-yl)ethyl 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 3079097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).