3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H26N4O5 — CID 166426611

IUPAC3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCC(=O)N4C[C@@H]5CCCN[C@@H]5C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O5/c27-19-7-6-17(21(29)24-19)26-10-15-14(22(26)30)4-1-5-18(15)31-12-20(28)25-9-13-3-2-8-23-16(13)11-25/h1,4-5,13,16-17,23H,2-3,6-12H2,(H,24,27,29)/t13-,16+,17?/m0/s1
InChIKeyMEFWRLXZAGZMSH-XVMZJDAESA-N
MW426.47 g/mol
LogP0.04
Rot. Bonds4

About 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166426611) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166426611
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCC(=O)N4C[C@@H]5CCCN[C@@H]5C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O5/c27-19-7-6-17(21(29)24-19)26-10-15-14(22(26)30)4-1-5-18(15)31-12-20(28)25-9-13-3-2-8-23-16(13)11-25/h1,4-5,13,16-17,23H,2-3,6-12H2,(H,24,27,29)/t13-,16+,17?/m0/s1
InChIKeyMEFWRLXZAGZMSH-XVMZJDAESA-N
XLogP0.04
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586
3-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335453
3-[7-(4-imino-2-oxopentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 123392251
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
N-(4-aminobutyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 121439768
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
2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxy]propanoic acid
CID 175590151
3-[3-oxo-7-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673284
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[3-oxo-7-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809534
(2R)-1-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]propyl]pyrrolidine-2-carboxylic acid
CID 172692678

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166426611) is 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCC(=O)N4C[C@@H]5CCCN[C@@H]5C4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MEFWRLXZAGZMSH-XVMZJDAESA-N. The full InChI is InChI=1S/C22H26N4O5/c27-19-7-6-17(21(29)24-19)26-10-15-14(22(26)30)4-1-5-18(15)31-12-20(28)25-9-13-3-2-8-23-16(13)11-25/h1,4-5,13,16-17,23H,2-3,6-12H2,(H,24,27,29)/t13-,16+,17?/m0/s1.
What are the key properties of 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 426.47 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166426611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).