3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H37N5O6 — CID 59993586

About 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 59993586) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 59993586
• Molecular Formula: C34H37N5O6
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.27
• IUPAC Name: 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(N)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H37N5O6/c1-23-28(33(40)44-2)29(26-14-9-15-27(22-26)39(42)43)30(32(35)36-23)34(41)45-21-20-37-16-18-38(19-17-37)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,22,29,31,36H,16-21,35H2,1-2H3
• InChIKey: IRABZLCXWNSUSU-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 140.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 59993586) is 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(N)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is IRABZLCXWNSUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O6/c1-23-28(33(40)44-2)29(26-14-9-15-27(22-26)39(42)43)30(32(35)36-23)34(41)45-21-20-37-16-18-38(19-17-37)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,22,29,31,36H,16-21,35H2,1-2H3.

What are the key properties of 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 611.70 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 5-O-methyl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 59993586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).