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

C21H30ClN3O4 — CID 177108117

IUPAC4-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
SMILESO=C1CCC(N2CC3C(CNC(=O)C4CCC(Cl)CC4)CCCC3C2=O)C(=O)N1
InChIInChI=1S/C21H30ClN3O4/c22-14-6-4-12(5-7-14)19(27)23-10-13-2-1-3-15-16(13)11-25(21(15)29)17-8-9-18(26)24-20(17)28/h12-17H,1-11H2,(H,23,27)(H,24,26,28)
InChIKeyXAISKCMCBFMZKV-UHFFFAOYSA-N
MW423.94 g/mol
LogP1.58
Rot. Bonds4

About 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

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 (PubChem CID 177108117) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID177108117
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name4-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
SMILESO=C1CCC(N2CC3C(CNC(=O)C4CCC(Cl)CC4)CCCC3C2=O)C(=O)N1
InChIInChI=1S/C21H30ClN3O4/c22-14-6-4-12(5-7-14)19(27)23-10-13-2-1-3-15-16(13)11-25(21(15)29)17-8-9-18(26)24-20(17)28/h12-17H,1-11H2,(H,23,27)(H,24,26,28)
InChIKeyXAISKCMCBFMZKV-UHFFFAOYSA-N
XLogP1.58
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2CC3C(CNC(=O)C4CCC(Cl)CC4)CCCC3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is XAISKCMCBFMZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c22-14-6-4-12(5-7-14)19(27)23-10-13-2-1-3-15-16(13)11-25(21(15)29)17-8-9-18(26)24-20(17)28/h12-17H,1-11H2,(H,23,27)(H,24,26,28).
What are the key properties of 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?
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 has a molecular weight of 423.94 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177108117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).