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

C23H21N5O4 — CID 123559413

IUPAC1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea
SMILESN#CCc1cccc(NC(=O)NCc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)c1
InChIInChI=1S/C23H21N5O4/c24-10-9-14-3-1-5-16(11-14)26-23(32)25-12-15-4-2-6-17-18(15)13-28(22(17)31)19-7-8-20(29)27-21(19)30/h1-6,11,13,19,31H,7-9,12H2,(H2,25,26,32)(H,27,29,30)
InChIKeyHLZAAVLWOLYEJP-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.71
Rot. Bonds5

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

1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea (PubChem CID 123559413) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea
PubChem CID123559413
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea
SMILESN#CCc1cccc(NC(=O)NCc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)c1
InChIInChI=1S/C23H21N5O4/c24-10-9-14-3-1-5-16(11-14)26-23(32)25-12-15-4-2-6-17-18(15)13-28(22(17)31)19-7-8-20(29)27-21(19)30/h1-6,11,13,19,31H,7-9,12H2,(H2,25,26,32)(H,27,29,30)
InChIKeyHLZAAVLWOLYEJP-UHFFFAOYSA-N
XLogP2.71
TPSA136.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.71
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

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 91101971
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-methoxybenzamide
CID 91476634
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)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 58827288
2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindole-4-carbonitrile
CID 91259268
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
CID 90776785
1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91280982
2-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91539022
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91391978
2-(4-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91180408
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91413026
(3R)-3-[4-(furan-2-ylmethylamino)-1-hydroxyisoindol-2-yl]piperidine-2,6-dione
CID 91575075

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea?
The IUPAC name of 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea (CID 123559413) is 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea.
What is the SMILES notation for 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea?
The canonical SMILES for 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea is N#CCc1cccc(NC(=O)NCc2cccc3c(O)n(C4CCC(=O)NC4=O)cc23)c1.
What is the InChIKey of 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea?
The InChIKey is HLZAAVLWOLYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c24-10-9-14-3-1-5-16(11-14)26-23(32)25-12-15-4-2-6-17-18(15)13-28(22(17)31)19-7-8-20(29)27-21(19)30/h1-6,11,13,19,31H,7-9,12H2,(H2,25,26,32)(H,27,29,30).
What are the key properties of 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea?
1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea has a molecular weight of 431.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea is sourced from PubChem (CID 123559413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).