5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C27H28N4O5 — CID 166105754

IUPAC5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C(N)c1cccc(CN2CCC(O)(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C27H28N4O5/c1-16(28)18-4-2-3-17(13-18)15-30-11-9-27(36,10-12-30)19-5-6-20-21(14-19)26(35)31(25(20)34)22-7-8-23(32)29-24(22)33/h2-6,13-14,22,36H,1,7-12,15,28H2,(H,29,32,33)
InChIKeyVDBAYTKHEVTXKG-UHFFFAOYSA-N
MW488.54 g/mol
LogP1.50
Rot. Bonds5

About 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166105754) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166105754
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C(N)c1cccc(CN2CCC(O)(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C27H28N4O5/c1-16(28)18-4-2-3-17(13-18)15-30-11-9-27(36,10-12-30)19-5-6-20-21(14-19)26(35)31(25(20)34)22-7-8-23(32)29-24(22)33/h2-6,13-14,22,36H,1,7-12,15,28H2,(H,29,32,33)
InChIKeyVDBAYTKHEVTXKG-UHFFFAOYSA-N
XLogP1.50
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[1-[(3-fluoro-4-methylphenyl)methyl]-4-hydroxypiperidin-4-yl]isoindole-1,3-dione
CID 166105729
2-(2,6-dioxopiperidin-3-yl)-5-[4-hydroxy-1-(1H-indol-5-ylmethyl)piperidin-4-yl]isoindole-1,3-dione
CID 166105733
2-(2,6-dioxopiperidin-3-yl)-5-[4-hydroxy-1-[[4-(methoxymethyl)phenyl]methyl]piperidin-4-yl]isoindole-1,3-dione
CID 166105885
5-[1-[[4-(difluoromethyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166105835
2-(2,6-dioxopiperidin-3-yl)-5-[4-hydroxy-1-[(3-methyl-4-oxoquinazolin-6-yl)methyl]piperidin-4-yl]isoindole-1,3-dione
CID 166105752
2-(2,6-dioxopiperidin-3-yl)-5-[4-hydroxy-1-(pyrazolo[1,5-a]pyridin-4-ylmethyl)piperidin-4-yl]isoindole-1,3-dione
CID 171763144
5-(1-benzyl-4-hydroxy-2-methylpiperidin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 170694205
2-(2,6-dioxopiperidin-3-yl)-5-(4-hydroxypiperidin-4-yl)isoindole-1,3-dione;hydrochloride
CID 170694198
5-[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 174262156
2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-(2,8-diazaspiro[4.5]decan-8-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740032
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]isoindole-1,3-dione
CID 175660278

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166105754) is 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C=C(N)c1cccc(CN2CCC(O)(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1.
What is the InChIKey of 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VDBAYTKHEVTXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-16(28)18-4-2-3-17(13-18)15-30-11-9-27(36,10-12-30)19-5-6-20-21(14-19)26(35)31(25(20)34)22-7-8-23(32)29-24(22)33/h2-6,13-14,22,36H,1,7-12,15,28H2,(H,29,32,33).
What are the key properties of 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 488.54 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3-(1-aminoethenyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166105754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).