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

C24H38N4O4 — CID 164836049

IUPAC1-[[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
SMILESCC(C)C1CCC(NC(=O)NCC2CCC3CN(C4CCC(=O)NC4=O)C(=O)C3C2)CC1
InChIInChI=1S/C24H38N4O4/c1-14(2)16-5-7-18(8-6-16)26-24(32)25-12-15-3-4-17-13-28(23(31)19(17)11-15)20-9-10-21(29)27-22(20)30/h14-20H,3-13H2,1-2H3,(H2,25,26,32)(H,27,29,30)
InChIKeyLQANDBHIGLCHOM-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.18
Rot. Bonds5

About 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

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 (PubChem CID 164836049) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 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-(4-propan-2-ylcyclohexyl)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-(4-propan-2-ylcyclohexyl)urea
PubChem CID164836049
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name1-[[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
SMILESCC(C)C1CCC(NC(=O)NCC2CCC3CN(C4CCC(=O)NC4=O)C(=O)C3C2)CC1
InChIInChI=1S/C24H38N4O4/c1-14(2)16-5-7-18(8-6-16)26-24(32)25-12-15-3-4-17-13-28(23(31)19(17)11-15)20-9-10-21(29)27-22(20)30/h14-20H,3-13H2,1-2H3,(H2,25,26,32)(H,27,29,30)
InChIKeyLQANDBHIGLCHOM-UHFFFAOYSA-N
XLogP2.18
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-propan-2-ylcyclohexyl)urea with MolForge

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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-(4-propan-2-ylcyclohexyl)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-(4-propan-2-ylcyclohexyl)urea (CID 164836049) is 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.
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-(4-propan-2-ylcyclohexyl)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-(4-propan-2-ylcyclohexyl)urea is CC(C)C1CCC(NC(=O)NCC2CCC3CN(C4CCC(=O)NC4=O)C(=O)C3C2)CC1.
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-(4-propan-2-ylcyclohexyl)urea?
The InChIKey is LQANDBHIGLCHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-14(2)16-5-7-18(8-6-16)26-24(32)25-12-15-3-4-17-13-28(23(31)19(17)11-15)20-9-10-21(29)27-22(20)30/h14-20H,3-13H2,1-2H3,(H2,25,26,32)(H,27,29,30).
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-(4-propan-2-ylcyclohexyl)urea?
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 has a molecular weight of 446.59 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-(4-propan-2-ylcyclohexyl)urea is sourced from PubChem (CID 164836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).