(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H27N5O3 — CID 171657570

IUPAC(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CNC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H27N5O3/c27-19-4-3-18(20(28)23-19)26-13-15-9-16(1-2-17(15)21(26)29)25-7-5-24(6-8-25)12-14-10-22-11-14/h1-2,9,14,18,22H,3-8,10-13H2,(H,23,27,28)/t18-/m0/s1
InChIKeyPNZPHPVBJJQDGB-SFHVURJKSA-N
MW397.48 g/mol
LogP-0.21
Rot. Bonds4

About (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657570) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171657570
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CNC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H27N5O3/c27-19-4-3-18(20(28)23-19)26-13-15-9-16(1-2-17(15)21(26)29)25-7-5-24(6-8-25)12-14-10-22-11-14/h1-2,9,14,18,22H,3-8,10-13H2,(H,23,27,28)/t18-/m0/s1
InChIKeyPNZPHPVBJJQDGB-SFHVURJKSA-N
XLogP-0.21
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[6-[4-(2-azaspiro[3.5]nonan-7-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171656880
4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 178160768
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880194
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
CID 171508845
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657570) is (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CNC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PNZPHPVBJJQDGB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O3/c27-19-4-3-18(20(28)23-19)26-13-15-9-16(1-2-17(15)21(26)29)25-7-5-24(6-8-25)12-14-10-22-11-14/h1-2,9,14,18,22H,3-8,10-13H2,(H,23,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).