3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H25N5O5 — CID 170269610

IUPAC3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNc4nnc(C5CCCCC5)o4)c(O)c3C2=O)C(=O)N1
InChIInChI=1S/C22H25N5O5/c28-16-9-8-15(19(30)24-16)27-11-14-7-6-13(18(29)17(14)21(27)31)10-23-22-26-25-20(32-22)12-4-2-1-3-5-12/h6-7,12,15,29H,1-5,8-11H2,(H,23,26)(H,24,28,30)
InChIKeySABURPCRQYGFFT-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.20
Rot. Bonds5

About 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170269610) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170269610
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNc4nnc(C5CCCCC5)o4)c(O)c3C2=O)C(=O)N1
InChIInChI=1S/C22H25N5O5/c28-16-9-8-15(19(30)24-16)27-11-14-7-6-13(18(29)17(14)21(27)31)10-23-22-26-25-20(32-22)12-4-2-1-3-5-12/h6-7,12,15,29H,1-5,8-11H2,(H,23,26)(H,24,28,30)
InChIKeySABURPCRQYGFFT-UHFFFAOYSA-N
XLogP2.20
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[3-oxo-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738088
3-[3-oxo-7-[[(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722358
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]isoindole-1,3-dione
CID 167720947
3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871651
3-[3-oxo-4-[(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731557
3-[3-oxo-5-[[(5-piperazin-1-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737360
3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740558
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-[[[(1S,2R)-2-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715603
3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724076
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170269610) is 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNc4nnc(C5CCCCC5)o4)c(O)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SABURPCRQYGFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c28-16-9-8-15(19(30)24-16)27-11-14-7-6-13(18(29)17(14)21(27)31)10-23-22-26-25-20(32-22)12-4-2-1-3-5-12/h6-7,12,15,29H,1-5,8-11H2,(H,23,26)(H,24,28,30).
What are the key properties of 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 439.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)amino]methyl]-4-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170269610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).