6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C28H32N8O3 — CID 149164608

About 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 149164608) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 149164608
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1c(N2Cc3cccc(OCCNCCC(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3C2)cn[nH]c1=O
• InChI: InChI=1S/C28H32N8O3/c1-20-24(17-32-33-28(20)38)36-18-22-3-2-4-25(23(22)19-36)39-14-9-30-8-7-27(37)35-12-10-34(11-13-35)26-6-5-21(15-29)16-31-26/h2-6,16-17,30H,7-14,18-19H2,1H3,(H,33,38)
• InChIKey: WXWGMWDWWHMQRA-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 130.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 149164608) is 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1c(N2Cc3cccc(OCCNCCC(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3C2)cn[nH]c1=O.

What is the InChIKey of 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is WXWGMWDWWHMQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-20-24(17-32-33-28(20)38)36-18-22-3-2-4-25(23(22)19-36)39-14-9-30-8-7-27(37)35-12-10-34(11-13-35)26-6-5-21(15-29)16-31-26/h2-6,16-17,30H,7-14,18-19H2,1H3,(H,33,38).

What are the key properties of 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 528.62 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-1,3-dihydroisoindol-4-yl]oxy]ethylamino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 149164608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).