5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride

C29H40Cl2N4O6 — CID 67834824

About 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride

5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride (PubChem CID 67834824) has the molecular formula C29H40Cl2N4O6 and a molecular weight of 611.57 g/mol. Its IUPAC name is 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
• PubChem CID: 67834824
• Molecular Formula: C29H40Cl2N4O6
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.23
• IUPAC Name: 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
• SMILES: CC#CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl
• InChI: InChI=1S/C29H38N4O6.2ClH/c1-7-8-12-31-13-15-32(16-14-31)18-29(4,5)19-39-28(35)25-21(3)30-20(2)24(27(34)38-6)26(25)22-10-9-11-23(17-22)33(36)37;;/h9-11,17,26,30H,12-16,18-19H2,1-6H3;2*1H
• InChIKey: JSZCZMYVBDYYHZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	4.06
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?

The IUPAC name of 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride (CID 67834824) is 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride.

What is the SMILES notation for 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?

The canonical SMILES for 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride is CC#CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc([N+](=O)[O-])c2)CC1.Cl.Cl.

What is the InChIKey of 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?

The InChIKey is JSZCZMYVBDYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6.2ClH/c1-7-8-12-31-13-15-32(16-14-31)18-29(4,5)19-39-28(35)25-21(3)30-20(2)24(27(34)38-6)26(25)22-10-9-11-23(17-22)33(36)37;;/h9-11,17,26,30H,12-16,18-19H2,1-6H3;2*1H.

What are the key properties of 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?

5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride has a molecular weight of 611.57 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[3-(4-but-2-ynylpiperazin-1-yl)-2,2-dimethylpropyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride is sourced from PubChem (CID 67834824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).