6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile

C38H50N12O5 — CID 158985914

IUPAC6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile
SMILESCC1CN(Cc2ccc(C#N)cn2)CCN1.Cc1nc(CCCC(=O)N2CCN(Cc3ccc(C#N)cn3)CC2C)no1.Cc1nc(CCCC(=O)O)no1
InChIInChI=1S/C19H24N6O2.C12H16N4.C7H10N2O3/c1-14-12-24(13-17-7-6-16(10-20)11-21-17)8-9-25(14)19(26)5-3-4-18-22-15(2)27-23-18;1-10-8-16(5-4-14-10)9-12-3-2-11(6-13)7-15-12;1-5-8-6(9-12-5)3-2-4-7(10)11/h6-7,11,14H,3-5,8-9,12-13H2,1-2H3;2-3,7,10,14H,4-5,8-9H2,1H3;2-4H2,1H3,(H,10,11)
InChIKeyJPOKDAZUFMGXNG-UHFFFAOYSA-N
MW754.90 g/mol
LogP3.23
Rot. Bonds12

About 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile

6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile (PubChem CID 158985914) has the molecular formula C38H50N12O5 and a molecular weight of 754.90 g/mol. Its IUPAC name is 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile
PubChem CID158985914
Molecular FormulaC38H50N12O5
Molecular Weight754.90 g/mol
Exact Mass754.40
IUPAC Name6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile
SMILESCC1CN(Cc2ccc(C#N)cn2)CCN1.Cc1nc(CCCC(=O)N2CCN(Cc3ccc(C#N)cn3)CC2C)no1.Cc1nc(CCCC(=O)O)no1
InChIInChI=1S/C19H24N6O2.C12H16N4.C7H10N2O3/c1-14-12-24(13-17-7-6-16(10-20)11-21-17)8-9-25(14)19(26)5-3-4-18-22-15(2)27-23-18;1-10-8-16(5-4-14-10)9-12-3-2-11(6-13)7-15-12;1-5-8-6(9-12-5)3-2-4-7(10)11/h6-7,11,14H,3-5,8-9,12-13H2,1-2H3;2-3,7,10,14H,4-5,8-9H2,1H3;2-4H2,1H3,(H,10,11)
InChIKeyJPOKDAZUFMGXNG-UHFFFAOYSA-N
XLogP3.23
TPSA227.32 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile (CID 158985914) is 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile is CC1CN(Cc2ccc(C#N)cn2)CCN1.Cc1nc(CCCC(=O)N2CCN(Cc3ccc(C#N)cn3)CC2C)no1.Cc1nc(CCCC(=O)O)no1.
What is the InChIKey of 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
The InChIKey is JPOKDAZUFMGXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.C12H16N4.C7H10N2O3/c1-14-12-24(13-17-7-6-16(10-20)11-21-17)8-9-25(14)19(26)5-3-4-18-22-15(2)27-23-18;1-10-8-16(5-4-14-10)9-12-3-2-11(6-13)7-15-12;1-5-8-6(9-12-5)3-2-4-7(10)11/h6-7,11,14H,3-5,8-9,12-13H2,1-2H3;2-3,7,10,14H,4-5,8-9H2,1H3;2-4H2,1H3,(H,10,11).
What are the key properties of 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile?
6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile has a molecular weight of 754.90 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-methyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoyl]piperazin-1-yl]methyl]pyridine-3-carbonitrile;4-(5-methyl-1,2,4-oxadiazol-3-yl)butanoic acid;6-[(3-methylpiperazin-1-yl)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158985914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).