5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

C30H35Cl3N4O6 — CID 25054664

About 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride

5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (PubChem CID 25054664) has the molecular formula C30H35Cl3N4O6 and a molecular weight of 653.99 g/mol. Its IUPAC name is 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• PubChem CID: 25054664
• Molecular Formula: C30H35Cl3N4O6
• Molecular Weight: 653.99 g/mol
• Exact Mass: 652.16
• IUPAC Name: 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1c1cccc([N+](=O)[O-])c1.Cl
• InChI: InChI=1S/C30H34Cl2N4O6.ClH/c1-19-25(29(37)41-3)27(21-8-6-9-22(18-21)36(39)40)26(20(2)33-19)30(38)42-17-5-4-12-34-13-15-35(16-14-34)24-11-7-10-23(31)28(24)32;/h6-11,18,27,33H,4-5,12-17H2,1-3H3;1H
• InChIKey: PZYBVUBDLCJWIB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 114.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride?

The IUPAC name of 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride (CID 25054664) is 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride.

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

The canonical SMILES for 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1c1cccc([N+](=O)[O-])c1.Cl.

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

The InChIKey is PZYBVUBDLCJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O6.ClH/c1-19-25(29(37)41-3)27(21-8-6-9-22(18-21)36(39)40)26(20(2)33-19)30(38)42-17-5-4-12-34-13-15-35(16-14-34)24-11-7-10-23(31)28(24)32;/h6-11,18,27,33H,4-5,12-17H2,1-3H3;1H.

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

5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride has a molecular weight of 653.99 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride is sourced from PubChem (CID 25054664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).