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

C34H44N4O8 — CID 25053867

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

5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 25053867) has the molecular formula C34H44N4O8 and a molecular weight of 636.75 g/mol. Its IUPAC name is 5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 25053867
• Molecular Formula: C34H44N4O8
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.32
• IUPAC Name: 5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 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)OCCCCN2CCN(CCCOc3ccccc3OC)CC2)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H44N4O8/c1-24-30(33(39)44-4)32(26-11-9-12-27(23-26)38(41)42)31(25(2)35-24)34(40)46-21-8-7-15-36-17-19-37(20-18-36)16-10-22-45-29-14-6-5-13-28(29)43-3/h5-6,9,11-14,23,32,35H,7-8,10,15-22H2,1-4H3
• InChIKey: NAJYFPOQCAVODU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 132.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 25053867) is 5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 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)OCCCCN2CCN(CCCOc3ccccc3OC)CC2)C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is NAJYFPOQCAVODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O8/c1-24-30(33(39)44-4)32(26-11-9-12-27(23-26)38(41)42)31(25(2)35-24)34(40)46-21-8-7-15-36-17-19-37(20-18-36)16-10-22-45-29-14-6-5-13-28(29)43-3/h5-6,9,11-14,23,32,35H,7-8,10,15-22H2,1-4H3.

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

5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 636.75 g/mol, XLogP of 4.42, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[4-[4-[3-(2-methoxyphenoxy)propyl]piperazin-1-yl]butyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 25053867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).