1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea

C28H27N5O4 — CID 90776785

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(CCc5ccncc5)cc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C28H27N5O4/c34-25-10-9-24(26(35)32-25)33-17-21-15-20(5-8-23(21)27(33)36)16-30-28(37)31-22-6-3-18(4-7-22)1-2-19-11-13-29-14-12-19/h3-8,11-15,17,24,36H,1-2,9-10,16H2,(H2,30,31,37)(H,32,34,35)
InChIKeyMMECFCWMQIVXHC-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.83
Rot. Bonds7

About 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea

1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea (PubChem CID 90776785) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
PubChem CID90776785
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea
SMILESO=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(CCc5ccncc5)cc4)ccc3c2O)C(=O)N1
InChIInChI=1S/C28H27N5O4/c34-25-10-9-24(26(35)32-25)33-17-21-15-20(5-8-23(21)27(33)36)16-30-28(37)31-22-6-3-18(4-7-22)1-2-19-11-13-29-14-12-19/h3-8,11-15,17,24,36H,1-2,9-10,16H2,(H2,30,31,37)(H,32,34,35)
InChIKeyMMECFCWMQIVXHC-UHFFFAOYSA-N
XLogP3.83
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.83
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-5-yl]methyl]-3-naphthalen-2-ylurea
CID 91569002
1-(4-bromo-3-methylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 91280982
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
2-(3-chlorophenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]acetamide
CID 91539022
1-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
CID 90712002
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-ethylsulfonylbenzamide
CID 90871517
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 91101971
3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(2-morpholin-4-ylethyl)benzamide
CID 91537729
1-[3-(cyanomethyl)phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-4-yl]methyl]urea
CID 123559413
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 90880536

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea (CID 90776785) is 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea is O=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(CCc5ccncc5)cc4)ccc3c2O)C(=O)N1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea?
The InChIKey is MMECFCWMQIVXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c34-25-10-9-24(26(35)32-25)33-17-21-15-20(5-8-23(21)27(33)36)16-30-28(37)31-22-6-3-18(4-7-22)1-2-19-11-13-29-14-12-19/h3-8,11-15,17,24,36H,1-2,9-10,16H2,(H2,30,31,37)(H,32,34,35).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea?
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea has a molecular weight of 497.56 g/mol, XLogP of 3.83, 7 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-5-yl]methyl]-3-[4-(2-pyridin-4-ylethyl)phenyl]urea is sourced from PubChem (CID 90776785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).