1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C21H23N3O6 — CID 166426013

IUPAC1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C1CCC(N2Cc3ccc(C(=O)NC4(C(=O)O)CCCCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23N3O6/c25-16-7-6-15(18(27)22-16)24-11-13-5-4-12(10-14(13)19(24)28)17(26)23-21(20(29)30)8-2-1-3-9-21/h4-5,10,15H,1-3,6-9,11H2,(H,23,26)(H,29,30)(H,22,25,27)
InChIKeyKCLKYBVGFLRYGB-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.96
Rot. Bonds4

About 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 166426013) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID166426013
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C1CCC(N2Cc3ccc(C(=O)NC4(C(=O)O)CCCCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H23N3O6/c25-16-7-6-15(18(27)22-16)24-11-13-5-4-12(10-14(13)19(24)28)17(26)23-21(20(29)30)8-2-1-3-9-21/h4-5,10,15H,1-3,6-9,11H2,(H,23,26)(H,29,30)(H,22,25,27)
InChIKeyKCLKYBVGFLRYGB-UHFFFAOYSA-N
XLogP0.96
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.96
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-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid 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

2-[1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclopentyl]acetic acid
CID 166426025
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 166426009
4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]-4-methylpentanoic acid
CID 166426015
N-[[4-(aminomethyl)phenyl]methyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 166426269
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023236
3-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]phenyl]propanoic acid
CID 166426036
2-(2,6-dioxopiperidin-3-yl)-N-(4-ethylsulfonylbenzoyl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023258
3-[3-oxo-5-(2-phenylazepane-1-carbonyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166409616
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]piperidine-2-carboxylic acid
CID 166426031
N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 167231206
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 166426013) is 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C1CCC(N2Cc3ccc(C(=O)NC4(C(=O)O)CCCCC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KCLKYBVGFLRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-16-7-6-15(18(27)22-16)24-11-13-5-4-12(10-14(13)19(24)28)17(26)23-21(20(29)30)8-2-1-3-9-21/h4-5,10,15H,1-3,6-9,11H2,(H,23,26)(H,29,30)(H,22,25,27).
What are the key properties of 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 0.96, 4 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-1H-isoindole-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166426013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).