3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C38H43N5O9 — CID 10078532

About 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10078532) has the molecular formula C38H43N5O9 and a molecular weight of 713.79 g/mol. Its IUPAC name is 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10078532
• Molecular Formula: C38H43N5O9
• Molecular Weight: 713.79 g/mol
• Exact Mass: 713.31
• IUPAC Name: 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCCO[N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(C)N1
• InChI: InChI=1S/C38H43N5O9/c1-27-33(35(31-16-9-17-32(26-31)42(46)47)34(28(2)39-27)38(45)51-24-11-25-52-43(48)49)37(44)50-23-10-18-40-19-21-41(22-20-40)36(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-9,12-17,26,35-36,39H,10-11,18-25H2,1-2H3
• InChIKey: HXOGOBPENOSEJY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 166.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.79
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10078532) is 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCCO[N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)=C(C)N1.

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

The InChIKey is HXOGOBPENOSEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O9/c1-27-33(35(31-16-9-17-32(26-31)42(46)47)34(28(2)39-27)38(45)51-24-11-25-52-43(48)49)37(44)50-23-10-18-40-19-21-41(22-20-40)36(29-12-5-3-6-13-29)30-14-7-4-8-15-30/h3-9,12-17,26,35-36,39H,10-11,18-25H2,1-2H3.

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

3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 713.79 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[3-(4-benzhydrylpiperazin-1-yl)propyl] 5-O-(3-nitrooxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10078532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).