(1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C31H38N3O7P — CID 10483646

About (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

(1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 10483646) has the molecular formula C31H38N3O7P and a molecular weight of 595.63 g/mol. Its IUPAC name is (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 10483646
• Molecular Formula: C31H38N3O7P
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.24
• IUPAC Name: (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
• InChI: InChI=1S/C31H38N3O7P/c1-21-27(30(35)41-26-14-9-15-33(18-26)17-23-10-6-5-7-11-23)28(24-12-8-13-25(16-24)34(36)37)29(22(2)32-21)42(38)39-19-31(3,4)20-40-42/h5-8,10-13,16,26,28,32H,9,14-15,17-20H2,1-4H3
• InChIKey: XNFRLCMFGPFCTB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 10483646) is (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1.

What is the InChIKey of (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is XNFRLCMFGPFCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N3O7P/c1-21-27(30(35)41-26-14-9-15-33(18-26)17-23-10-6-5-7-11-23)28(24-12-8-13-25(16-24)34(36)37)29(22(2)32-21)42(38)39-19-31(3,4)20-40-42/h5-8,10-13,16,26,28,32H,9,14-15,17-20H2,1-4H3.

What are the key properties of (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

(1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 595.63 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-3-yl) 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10483646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).