4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

C21H23N3O6 — CID 175333442

IUPAC4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CCC(C(=O)O)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H23N3O6/c25-16-9-8-15(18(26)23-16)24-19(27)13-2-1-3-14(17(13)20(24)28)22-10-11-4-6-12(7-5-11)21(29)30/h1-3,11-12,15,22H,4-10H2,(H,29,30)(H,23,25,26)
InChIKeyCDXTYTJPBFFVGR-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.39
Rot. Bonds5

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 175333442) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID175333442
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CCC(C(=O)O)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H23N3O6/c25-16-9-8-15(18(26)23-16)24-19(27)13-2-1-3-14(17(13)20(24)28)22-10-11-4-6-12(7-5-11)21(29)30/h1-3,11-12,15,22H,4-10H2,(H,29,30)(H,23,25,26)
InChIKeyCDXTYTJPBFFVGR-UHFFFAOYSA-N
XLogP1.39
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170242906
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexyl]-N-methylcarbamate
CID 146599147
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclodecane-1-carboxylic acid
CID 167036686
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 146309802
2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 166772095
4-anilino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 139184599
2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 170175173
3-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propoxy]propylcarbamic acid
CID 166772051
(2R)-2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]propanoic acid
CID 166426172
2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]acetic acid
CID 167163973
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl carbamate
CID 175445106

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 175333442) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C1CCC(N2C(=O)c3cccc(NCC4CCC(C(=O)O)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CDXTYTJPBFFVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-16-9-8-15(18(26)23-16)24-19(27)13-2-1-3-14(17(13)20(24)28)22-10-11-4-6-12(7-5-11)21(29)30/h1-3,11-12,15,22H,4-10H2,(H,29,30)(H,23,25,26).
What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175333442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).