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

C23H36N4O5 — CID 171746172

IUPAC1-[[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
SMILESCOC1CCCCC1CNC(=O)NCC1CCC2CN(C3CCC(=O)NC3=O)C(=O)C2C1
InChIInChI=1S/C23H36N4O5/c1-32-19-5-3-2-4-15(19)12-25-23(31)24-11-14-6-7-16-13-27(22(30)17(16)10-14)18-8-9-20(28)26-21(18)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyXUKGIEWNWMBYCN-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.17
Rot. Bonds6

About 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

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 (PubChem CID 171746172) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID171746172
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Name1-[[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
SMILESCOC1CCCCC1CNC(=O)NCC1CCC2CN(C3CCC(=O)NC3=O)C(=O)C2C1
InChIInChI=1S/C23H36N4O5/c1-32-19-5-3-2-4-15(19)12-25-23(31)24-11-14-6-7-16-13-27(22(30)17(16)10-14)18-8-9-20(28)26-21(18)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29)
InChIKeyXUKGIEWNWMBYCN-UHFFFAOYSA-N
XLogP1.17
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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
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
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
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
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-methoxycyclopentyl)methyl]acetamide
CID 130918496
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[[(3R,4R)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]urea
CID 167866783
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
methyl 1-(2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 62027090
3-[6-[3-[2-[4-[(Z)-2-cyclohexyl-1-(4-hydroxycyclohexyl)but-1-enyl]cyclohexyl]oxyethoxy]propoxy]-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153494166

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCCCC1CNC(=O)NCC1CCC2CN(C3CCC(=O)NC3=O)C(=O)C2C1.
What is the InChIKey of 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?
The InChIKey is XUKGIEWNWMBYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-32-19-5-3-2-4-15(19)12-25-23(31)24-11-14-6-7-16-13-27(22(30)17(16)10-14)18-8-9-20(28)26-21(18)29/h14-19H,2-13H2,1H3,(H2,24,25,31)(H,26,28,29).
What are the key properties of 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?
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 has a molecular weight of 448.56 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171746172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).