6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

C44H56N12O8 — CID 161148565

IUPAC6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C.CC[C@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C
InChIInChI=1S/2C22H28N6O4/c2*1-3-18(32-19-14-25-26-22(30)16(19)2)15-31-11-6-21(29)28-9-7-27(8-10-28)20-5-4-17(12-23)13-24-20/h2*4-5,13-14,18H,3,6-11,15H2,1-2H3,(H,26,30)/t2*18-/m10/s1
InChIKeyUOJLJRMOUNJZAI-JJMXQKMNSA-N
MW881.01 g/mol
LogP2.52
Rot. Bonds18

About 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 161148565) has the molecular formula C44H56N12O8 and a molecular weight of 881.01 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID161148565
Molecular FormulaC44H56N12O8
Molecular Weight881.01 g/mol
Exact Mass880.43
IUPAC Name6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C.CC[C@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C
InChIInChI=1S/2C22H28N6O4/c2*1-3-18(32-19-14-25-26-22(30)16(19)2)15-31-11-6-21(29)28-9-7-27(8-10-28)20-5-4-17(12-23)13-24-20/h2*4-5,13-14,18H,3,6-11,15H2,1-2H3,(H,26,30)/t2*18-/m10/s1
InChIKeyUOJLJRMOUNJZAI-JJMXQKMNSA-N
XLogP2.52
TPSA248.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.01
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

6-[4-[3-[(2R)-3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218478
4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
CID 160543529
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
5-methyl-4-[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 158529969
ethane;6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 153358105
6-[4-[2-[(2S,5R)-5-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 159632369
4-[2-[3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]ethoxy]-5-methyl-1H-pyridazin-6-one
CID 158463784
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
5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 146219141
6-[2,2,3,3,5,5,6,6-octadeuterio-4-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 150341729
4-[(2S)-2-[[3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 146218972
5-methyl-4-[[(2S)-1-[3-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]amino]-1H-pyridazin-6-one
CID 157310230

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 161148565) is 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC[C@@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C.CC[C@H](COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C.
What is the InChIKey of 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UOJLJRMOUNJZAI-JJMXQKMNSA-N. The full InChI is InChI=1S/2C22H28N6O4/c2*1-3-18(32-19-14-25-26-22(30)16(19)2)15-31-11-6-21(29)28-9-7-27(8-10-28)20-5-4-17(12-23)13-24-20/h2*4-5,13-14,18H,3,6-11,15H2,1-2H3,(H,26,30)/t2*18-/m10/s1.
What are the key properties of 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 881.01 g/mol, XLogP of 2.52, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2R)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[3-[(2S)-2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]butoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 161148565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).