4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile

C24H30N6O3 — CID 152829349

IUPAC4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile
SMILESCc1c(N2CCC[C@H]2COCCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)cn[nH]c1=O
InChIInChI=1S/C24H30N6O3/c1-18-22(16-26-27-24(18)32)30-9-2-3-21(30)17-33-14-8-23(31)29-12-10-28(11-13-29)20-6-4-19(15-25)5-7-20/h4-7,16,21H,2-3,8-14,17H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeySVXDBECGLXXQLK-NRFANRHFSA-N
MW450.54 g/mol
LogP1.67
Rot. Bonds7

About 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile

4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile (PubChem CID 152829349) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile
PubChem CID152829349
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile
SMILESCc1c(N2CCC[C@H]2COCCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)cn[nH]c1=O
InChIInChI=1S/C24H30N6O3/c1-18-22(16-26-27-24(18)32)30-9-2-3-21(30)17-33-14-8-23(31)29-12-10-28(11-13-29)20-6-4-19(15-25)5-7-20/h4-7,16,21H,2-3,8-14,17H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeySVXDBECGLXXQLK-NRFANRHFSA-N
XLogP1.67
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
6-[2-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 158662316
6-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]piperidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219152
6-[(1S,4S)-5-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonitrile
CID 159821237
6-[4-[3,3-dimethyl-4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 161418552
2-[4-[3-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219458
4-[(2S)-2-[[3-[4-(5-cyclopropylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 163378556
6-[4-[3-[methyl-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methyl]amino]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218600
6-[4-[(Z)-4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]but-3-enoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218247
6-[4-[3-[[(2S,4R)-4-amino-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219197
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 170219909

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile (CID 152829349) is 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile is Cc1c(N2CCC[C@H]2COCCC(=O)N2CCN(c3ccc(C#N)cc3)CC2)cn[nH]c1=O.
What is the InChIKey of 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile?
The InChIKey is SVXDBECGLXXQLK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-18-22(16-26-27-24(18)32)30-9-2-3-21(30)17-33-14-8-23(31)29-12-10-28(11-13-29)20-6-4-19(15-25)5-7-20/h4-7,16,21H,2-3,8-14,17H2,1H3,(H,27,32)/t21-/m0/s1.
What are the key properties of 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile?
4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile has a molecular weight of 450.54 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]propanoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 152829349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).