(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde

C18H17N3O5 — CID 146485017

IUPAC(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C18H17N3O5/c22-9-10-5-6-20(8-10)11-1-2-12-13(7-11)18(26)21(17(12)25)14-3-4-15(23)19-16(14)24/h1-2,7,9-10,14H,3-6,8H2,(H,19,23,24)/t10-,14?/m0/s1
InChIKeyRYKJAWUKWUTSNW-XLLULAGJSA-N
MW355.35 g/mol
LogP0.11
Rot. Bonds3

About (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde

(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde (PubChem CID 146485017) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
PubChem CID146485017
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C18H17N3O5/c22-9-10-5-6-20(8-10)11-1-2-12-13(7-11)18(26)21(17(12)25)14-3-4-15(23)19-16(14)24/h1-2,7,9-10,14H,3-6,8H2,(H,19,23,24)/t10-,14?/m0/s1
InChIKeyRYKJAWUKWUTSNW-XLLULAGJSA-N
XLogP0.11
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 166113555
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-6-methyl-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
CID 170362070
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]propanal
CID 168740492
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
CID 175765867
2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]oxyacetic acid
CID 171800237
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde?
The IUPAC name of (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde (CID 146485017) is (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde is O=C[C@H]1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde?
The InChIKey is RYKJAWUKWUTSNW-XLLULAGJSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-9-10-5-6-20(8-10)11-1-2-12-13(7-11)18(26)21(17(12)25)14-3-4-15(23)19-16(14)24/h1-2,7,9-10,14H,3-6,8H2,(H,19,23,24)/t10-,14?/m0/s1.
What are the key properties of (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde?
(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde has a molecular weight of 355.35 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 146485017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).