3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H20N4O6 — CID 154722039

IUPAC3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1O
InChIInChI=1S/C21H20N4O6/c1-30-16-8-11(9-17(31-2)19(16)27)23-24-14-5-3-4-12-13(14)10-25(21(12)29)15-6-7-18(26)22-20(15)28/h3-5,8-9,15,27H,6-7,10H2,1-2H3,(H,22,26,28)/b24-23+
InChIKeySEIXCIABWLTGMR-WCWDXBQESA-N
MW424.41 g/mol
LogP2.59
Rot. Bonds5

About 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154722039) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154722039
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1O
InChIInChI=1S/C21H20N4O6/c1-30-16-8-11(9-17(31-2)19(16)27)23-24-14-5-3-4-12-13(14)10-25(21(12)29)15-6-7-18(26)22-20(15)28/h3-5,8-9,15,27H,6-7,10H2,1-2H3,(H,22,26,28)/b24-23+
InChIKeySEIXCIABWLTGMR-WCWDXBQESA-N
XLogP2.59
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethylcarbamic acid
CID 164762824
tert-butyl N-[2-[[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]acetyl]amino]ethyl]carbamate
CID 164762845
3-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514
N-(6-aminohexyl)-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]phenoxy]acetamide
CID 167060398
(3R)-3-(3-oxo-7-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 175756568
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
CID 175590151
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154722039) is 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(/N=N/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc(OC)c1O.
What is the InChIKey of 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SEIXCIABWLTGMR-WCWDXBQESA-N. The full InChI is InChI=1S/C21H20N4O6/c1-30-16-8-11(9-17(31-2)19(16)27)23-24-14-5-3-4-12-13(14)10-25(21(12)29)15-6-7-18(26)22-20(15)28/h3-5,8-9,15,27H,6-7,10H2,1-2H3,(H,22,26,28)/b24-23+.
What are the key properties of 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 424.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154722039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).