1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea

C22H22N4O5 — CID 91101971

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)cc1
InChIInChI=1S/C22H22N4O5/c1-31-15-7-5-14(6-8-15)24-22(30)23-11-13-3-2-4-16-17(13)12-26(21(16)29)18-9-10-19(27)25-20(18)28/h2-8,12,18,29H,9-11H2,1H3,(H2,23,24,30)(H,25,27,28)
InChIKeyDODZMRKMEQIHIY-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.65
Rot. Bonds5

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 91101971) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID91101971
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)cc1
InChIInChI=1S/C22H22N4O5/c1-31-15-7-5-14(6-8-15)24-22(30)23-11-13-3-2-4-16-17(13)12-26(21(16)29)18-9-10-19(27)25-20(18)28/h2-8,12,18,29H,9-11H2,1H3,(H2,23,24,30)(H,25,27,28)
InChIKeyDODZMRKMEQIHIY-UHFFFAOYSA-N
XLogP2.65
TPSA121.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-methoxybenzamide
CID 91476634
1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea
CID 123559413
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-naphthalen-2-ylurea
CID 91569002
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
CID 90776785
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-(7-methoxynaphthalen-1-yl)acetamide
CID 171088389
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91391978
1-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethyl]-3-(3-methoxyphenyl)urea
CID 140528236
2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindole-4-carbonitrile
CID 91259268
2-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91539022
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91180408
(3R)-3-[4-(furan-2-ylmethylamino)-1-hydroxyisoindol-2-yl]piperidine-2,6-dione
CID 91575075
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea (CID 91101971) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)cc1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is DODZMRKMEQIHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-31-15-7-5-14(6-8-15)24-22(30)23-11-13-3-2-4-16-17(13)12-26(21(16)29)18-9-10-19(27)25-20(18)28/h2-8,12,18,29H,9-11H2,1H3,(H2,23,24,30)(H,25,27,28).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 422.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 91101971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).