5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile

C21H28N4O3+2 — CID 7741182

About 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile

5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 7741182) has the molecular formula C21H28N4O3+2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 7741182
• Molecular Formula: C21H28N4O3+2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(O)n(CCO)c(=O)c1C#N
• InChI: InChI=1S/C21H26N4O3/c1-16-18(13-22)20(27)25(11-12-26)21(28)19(16)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,26,28H,7-12,14-15H2,1H3/p+2
• InChIKey: PZJOHGYOVBQYEU-UHFFFAOYSA-P
• XLogP: -1.79
• TPSA: 95.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile (CID 7741182) is 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is Cc1c(C[NH+]2CC[NH+](Cc3ccccc3)CC2)c(O)n(CCO)c(=O)c1C#N.

What is the InChIKey of 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is PZJOHGYOVBQYEU-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H26N4O3/c1-16-18(13-22)20(27)25(11-12-26)21(28)19(16)15-24-9-7-23(8-10-24)14-17-5-3-2-4-6-17/h2-6,26,28H,7-12,14-15H2,1H3/p+2.

What are the key properties of 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile?

5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 384.48 g/mol, XLogP of -1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-(2-hydroxyethyl)-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 7741182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).