1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea

C23H36N4O4 — CID 164836036

IUPAC1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea
SMILESCC(NC(=O)NCC1CCC2CN(C3CCC(=O)NC3=O)C(=O)C2C1)C1CCCCC1
InChIInChI=1S/C23H36N4O4/c1-14(16-5-3-2-4-6-16)25-23(31)24-12-15-7-8-17-13-27(22(30)18(17)11-15)19-9-10-20(28)26-21(19)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyNLCJTXKNISRASH-UHFFFAOYSA-N
MW432.57 g/mol
LogP1.93
Rot. Bonds5

About 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea

1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea (PubChem CID 164836036) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea
PubChem CID164836036
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea
SMILESCC(NC(=O)NCC1CCC2CN(C3CCC(=O)NC3=O)C(=O)C2C1)C1CCCCC1
InChIInChI=1S/C23H36N4O4/c1-14(16-5-3-2-4-6-16)25-23(31)24-12-15-7-8-17-13-27(22(30)18(17)11-15)19-9-10-20(28)26-21(19)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyNLCJTXKNISRASH-UHFFFAOYSA-N
XLogP1.93
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea with MolForge

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Related Compounds

1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-(4-propan-2-ylcyclohexyl)urea
CID 164836049
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(3-methoxycyclohexyl)methyl]urea
CID 164836046
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]-3-[(2-methoxycyclohexyl)methyl]urea
CID 171746172
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]cyclohexanesulfonamide
CID 164938668
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[3-(2-methylsulfonylethoxy)cyclohexyl]acetamide
CID 147252424
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-4-yl]methyl]cyclohexane-1-carboxamide
CID 177108117
3-[6-[1-(cyclohexylmethyl)-4-methylpyrazol-3-yl]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169034793
1-(1-cyclohexylethyl)-3-(3-hydroxybutyl)urea
CID 111507132
1-(1-cyclohexylethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111619002
1-(1-cycloheptyl-3-hydroxypropyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]urea
CID 166262839
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide
CID 171765968
1-(cyclopropylmethyl)-3-(dicyclopentylmethyl)urea
CID 86969896

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea (CID 164836036) is 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea is CC(NC(=O)NCC1CCC2CN(C3CCC(=O)NC3=O)C(=O)C2C1)C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea?
The InChIKey is NLCJTXKNISRASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-14(16-5-3-2-4-6-16)25-23(31)24-12-15-7-8-17-13-27(22(30)18(17)11-15)19-9-10-20(28)26-21(19)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29).
What are the key properties of 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea?
1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea has a molecular weight of 432.57 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylethyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 164836036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).