3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid

C21H26N4O5 — CID 166549761

IUPAC3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCC(=O)O)CC3)cc21
InChIInChI=1S/C21H26N4O5/c1-23-17-12-14(24-10-8-13(9-11-24)2-7-19(27)28)3-4-15(17)25(21(23)30)16-5-6-18(26)22-20(16)29/h3-4,12-13,16H,2,5-11H2,1H3,(H,27,28)(H,22,26,29)
InChIKeyCINKQTZSOLLDRG-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.40
Rot. Bonds5

About 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid

3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid (PubChem CID 166549761) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
PubChem CID166549761
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCC(=O)O)CC3)cc21
InChIInChI=1S/C21H26N4O5/c1-23-17-12-14(24-10-8-13(9-11-24)2-7-19(27)28)3-4-15(17)25(21(23)30)16-5-6-18(26)22-20(16)29/h3-4,12-13,16H,2,5-11H2,1H3,(H,27,28)(H,22,26,29)
InChIKeyCINKQTZSOLLDRG-UHFFFAOYSA-N
XLogP1.40
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(3S)-3-ethylpyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170262272
3-[3-methyl-2-oxo-5-(4-phosphanylpiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963119
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
(3R)-3-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]-methylamino]methyl]pyrrolidine-1-carboxylic acid
CID 170159986
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazine-1-carboxylate
CID 155438203
3-[5-[4-(cyclobutylmethoxy)piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963150
3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889645
1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963113
3-[3-methyl-5-[4-[4-(methylamino)cyclohexyl]piperazin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889814
2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
CID 155189625
7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid
CID 155177682
3-[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171748459

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid (CID 166549761) is 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCC(=O)O)CC3)cc21.
What is the InChIKey of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid?
The InChIKey is CINKQTZSOLLDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-23-17-12-14(24-10-8-13(9-11-24)2-7-19(27)28)3-4-15(17)25(21(23)30)16-5-6-18(26)22-20(16)29/h3-4,12-13,16H,2,5-11H2,1H3,(H,27,28)(H,22,26,29).
What are the key properties of 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid?
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid has a molecular weight of 414.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 166549761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).