5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C37H42N4O7 — CID 25054141

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

5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 25054141) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 g/mol. Its IUPAC name is 5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 25054141
• Molecular Formula: C37H42N4O7
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.31
• IUPAC Name: 5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C37H42N4O7/c1-26-32(36(42)46-3)34(30-15-10-16-31(25-30)41(44)45)33(27(2)38-26)37(43)48-24-22-40-19-17-39(18-20-40)21-23-47-35(28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-16,25,34-35,38H,17-24H2,1-3H3
• InChIKey: SYHQOGHRCHVBBT-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 123.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	4.97
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'}

Frequently Asked Questions

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

The IUPAC name of 5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 25054141) is 5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

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

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

The InChIKey is SYHQOGHRCHVBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O7/c1-26-32(36(42)46-3)34(30-15-10-16-31(25-30)41(44)45)33(27(2)38-26)37(43)48-24-22-40-19-17-39(18-20-40)21-23-47-35(28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-16,25,34-35,38H,17-24H2,1-3H3.

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

5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 654.76 g/mol, XLogP of 4.97, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 25054141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).