bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C41H62N6O6 — CID 67934675

About bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67934675) has the molecular formula C41H62N6O6 and a molecular weight of 734.98 g/mol. Its IUPAC name is bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67934675
• Molecular Formula: C41H62N6O6
• Molecular Weight: 734.98 g/mol
• Exact Mass: 734.47
• IUPAC Name: bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: C=CCN1CCN(CC(C)(C)CCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCC(C)(C)CN3CCN(CC=C)CC3)C2c2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C41H62N6O6/c1-9-16-43-18-22-45(23-19-43)29-40(5,6)14-26-52-38(48)35-31(3)42-32(4)36(37(35)33-12-11-13-34(28-33)47(50)51)39(49)53-27-15-41(7,8)30-46-24-20-44(17-10-2)21-25-46/h9-13,28,37,42H,1-2,14-27,29-30H2,3-8H3
• InChIKey: UCTKKTLCYLKWOZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 120.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.98
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67934675) is bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCN1CCN(CC(C)(C)CCOC(=O)C2=C(C)NC(C)=C(C(=O)OCCC(C)(C)CN3CCN(CC=C)CC3)C2c2cccc([N+](=O)[O-])c2)CC1.

What is the InChIKey of bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is UCTKKTLCYLKWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N6O6/c1-9-16-43-18-22-45(23-19-43)29-40(5,6)14-26-52-38(48)35-31(3)42-32(4)36(37(35)33-12-11-13-34(28-33)47(50)51)39(49)53-27-15-41(7,8)30-46-24-20-44(17-10-2)21-25-46/h9-13,28,37,42H,1-2,14-27,29-30H2,3-8H3.

What are the key properties of bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 734.98 g/mol, XLogP of 5.36, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3,3-dimethyl-4-(4-prop-2-enylpiperazin-1-yl)butyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67934675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).