3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C18H23N3O3 — CID 166069947

IUPAC3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CC[C@H](CO)C4)cc3C2)C(=O)N1
InChIInChI=1S/C18H23N3O3/c22-11-12-5-6-20(8-12)15-2-1-13-9-21(10-14(13)7-15)16-3-4-17(23)19-18(16)24/h1-2,7,12,16,22H,3-6,8-11H2,(H,19,23,24)/t12-,16?/m0/s1
InChIKeySHJRBPFUKUJUIQ-HKALDPMFSA-N
MW329.40 g/mol
LogP0.63
Rot. Bonds3

About 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 166069947) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID166069947
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CC[C@H](CO)C4)cc3C2)C(=O)N1
InChIInChI=1S/C18H23N3O3/c22-11-12-5-6-20(8-12)15-2-1-13-9-21(10-14(13)7-15)16-3-4-17(23)19-18(16)24/h1-2,7,12,16,22H,3-6,8-11H2,(H,19,23,24)/t12-,16?/m0/s1
InChIKeySHJRBPFUKUJUIQ-HKALDPMFSA-N
XLogP0.63
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.63
H-Bond Donors ≤ 52
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3S)-3-aminopiperidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880578
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
CID 176695485
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-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158044
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880194
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
[1-(2,3-dihydro-1H-inden-5-yl)pyrrolidin-3-yl]methanol
CID 64863294
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
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 156866954
3-(5-piperidin-4-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 167293608

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 166069947) is 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CC[C@H](CO)C4)cc3C2)C(=O)N1.
What is the InChIKey of 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SHJRBPFUKUJUIQ-HKALDPMFSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-11-12-5-6-20(8-12)15-2-1-13-9-21(10-14(13)7-15)16-3-4-17(23)19-18(16)24/h1-2,7,12,16,22H,3-6,8-11H2,(H,19,23,24)/t12-,16?/m0/s1.
What are the key properties of 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 329.40 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166069947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).