6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C29H32N6O3 — CID 159121898

About 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 159121898) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 159121898
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: Cc1c(C2Cc3cccc(OCCCCC(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3C2)cn[nH]c1=O
• InChI: InChI=1S/C29H32N6O3/c1-20-25(19-32-33-29(20)37)23-15-22-5-4-6-26(24(22)16-23)38-14-3-2-7-28(36)35-12-10-34(11-13-35)27-9-8-21(17-30)18-31-27/h4-6,8-9,18-19,23H,2-3,7,10-16H2,1H3,(H,33,37)
• InChIKey: KFUJGHLTRZIXBK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 159121898) is 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1c(C2Cc3cccc(OCCCCC(=O)N4CCN(c5ccc(C#N)cn5)CC4)c3C2)cn[nH]c1=O.

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

The InChIKey is KFUJGHLTRZIXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20-25(19-32-33-29(20)37)23-15-22-5-4-6-26(24(22)16-23)38-14-3-2-7-28(36)35-12-10-34(11-13-35)27-9-8-21(17-30)18-31-27/h4-6,8-9,18-19,23H,2-3,7,10-16H2,1H3,(H,33,37).

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

6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 512.61 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[2-(5-methyl-6-oxo-1H-pyridazin-4-yl)-2,3-dihydro-1H-inden-4-yl]oxy]pentanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 159121898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).