2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate

C31H33N5O4 — CID 4742753

About 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate

2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4742753) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 4742753
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCCN2CCN(c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C(c2ccncc2)=C(C)N1
• InChI: InChI=1S/C31H33N5O4/c1-22-28(24-11-13-32-14-12-24)30(25-7-6-10-27(21-25)36(38)39)29(23(2)33-22)31(37)40-20-19-34-15-17-35(18-16-34)26-8-4-3-5-9-26/h3-14,21,30,33H,15-20H2,1-2H3
• InChIKey: WERWJKZYNRMTDZ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 100.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate (CID 4742753) is 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCCN2CCN(c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C(c2ccncc2)=C(C)N1.

What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?

The InChIKey is WERWJKZYNRMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-22-28(24-11-13-32-14-12-24)30(25-7-6-10-27(21-25)36(38)39)29(23(2)33-22)31(37)40-20-19-34-15-17-35(18-16-34)26-8-4-3-5-9-26/h3-14,21,30,33H,15-20H2,1-2H3.

What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate?

2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylpiperazin-1-yl)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4742753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).