6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C23H27N7O3 — CID 174354329

About 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 174354329) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 174354329
• Molecular Formula: C23H27N7O3
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.22
• IUPAC Name: 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1cn(C(C)COCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c2cn[nH]c(=O)c12
• InChI: InChI=1S/C23H27N7O3/c1-16-14-30(19-13-26-27-23(32)22(16)19)17(2)15-33-10-5-21(31)29-8-6-28(7-9-29)20-4-3-18(11-24)12-25-20/h3-4,12-14,17H,5-10,15H2,1-2H3,(H,27,32)
• InChIKey: KZKWSCWKEWUHOQ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 120.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 174354329) is 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cn(C(C)COCCC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c2cn[nH]c(=O)c12.

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

The InChIKey is KZKWSCWKEWUHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-16-14-30(19-13-26-27-23(32)22(16)19)17(2)15-33-10-5-21(31)29-8-6-28(7-9-29)20-4-3-18(11-24)12-25-20/h3-4,12-14,17H,5-10,15H2,1-2H3,(H,27,32).

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

6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 449.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[2-(3-methyl-4-oxo-5H-pyrrolo[2,3-d]pyridazin-1-yl)propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 174354329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).