1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde

C19H23N3O3 — CID 176695485

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C19H23N3O3/c23-12-13-5-7-21(8-6-13)16-2-1-14-10-22(11-15(14)9-16)17-3-4-18(24)20-19(17)25/h1-2,9,12-13,17H,3-8,10-11H2,(H,20,24,25)
InChIKeyMCMSDAGCHZWLJP-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.22
Rot. Bonds3

About 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde (PubChem CID 176695485) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
PubChem CID176695485
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C19H23N3O3/c23-12-13-5-7-21(8-6-13)16-2-1-14-10-22(11-15(14)9-16)17-3-4-18(24)20-19(17)25/h1-2,9,12-13,17H,3-8,10-11H2,(H,20,24,25)
InChIKeyMCMSDAGCHZWLJP-UHFFFAOYSA-N
XLogP1.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 166069947
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158044
3-[5-[(3S)-3-aminopiperidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880578
3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880194
3-[5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 159474291
3-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158027
3-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 171058791
(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
CID 146485017
3-[5-[4-[[1-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 154975617
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 166113555
3-(5-piperidin-4-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 167293608
1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]phenyl]piperidine-4-carbaldehyde
CID 166461525

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde (CID 176695485) is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
The InChIKey is MCMSDAGCHZWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-12-13-5-7-21(8-6-13)16-2-1-14-10-22(11-15(14)9-16)17-3-4-18(24)20-19(17)25/h1-2,9,12-13,17H,3-8,10-11H2,(H,20,24,25).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde has a molecular weight of 341.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 176695485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).