3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H19N3O5 — CID 123392251

IUPAC3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C)CC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O5/c1-10(19)7-11(22)9-26-15-4-2-3-12-13(15)8-21(18(12)25)14-5-6-16(23)20-17(14)24/h2-4,14,19H,5-9H2,1H3,(H,20,23,24)/b19-10+
InChIKeyXCHVXZQCLIAGMR-VXLYETTFSA-N
MW357.37 g/mol
LogP0.83
Rot. Bonds6

About 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 123392251) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID123392251
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C)CC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H19N3O5/c1-10(19)7-11(22)9-26-15-4-2-3-12-13(15)8-21(18(12)25)14-5-6-16(23)20-17(14)24/h2-4,14,19H,5-9H2,1H3,(H,20,23,24)/b19-10+
InChIKeyXCHVXZQCLIAGMR-VXLYETTFSA-N
XLogP0.83
TPSA116.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(4-aminobutyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 121439768
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
CID 175590151
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
tert-butyl 7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]heptanoate
CID 171481123
tert-butyl 10-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]decanoate
CID 171481158
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284
tert-butyl 3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]propanoate
CID 171481129
3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175669276
3-[3-oxo-7-(2-phenylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 25015584
3-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]propanoic acid
CID 167471038
3-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335453

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 123392251) is 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(\C)CC(=O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XCHVXZQCLIAGMR-VXLYETTFSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-10(19)7-11(22)9-26-15-4-2-3-12-13(15)8-21(18(12)25)14-5-6-16(23)20-17(14)24/h2-4,14,19H,5-9H2,1H3,(H,20,23,24)/b19-10+.
What are the key properties of 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 357.37 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 123392251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).