3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H29N3O3S — CID 171829377

IUPAC3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(SC4CCC5(CCNCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H29N3O3S/c27-20-4-3-19(21(28)25-20)26-14-15-13-17(1-2-18(15)22(26)29)30-16-5-7-23(8-6-16)9-11-24-12-10-23/h1-2,13,16,19,24H,3-12,14H2,(H,25,27,28)
InChIKeySASOBMHIVKBUIC-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.85
Rot. Bonds3

About 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171829377) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171829377
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(SC4CCC5(CCNCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H29N3O3S/c27-20-4-3-19(21(28)25-20)26-14-15-13-17(1-2-18(15)22(26)29)30-16-5-7-23(8-6-16)9-11-24-12-10-23/h1-2,13,16,19,24H,3-12,14H2,(H,25,27,28)
InChIKeySASOBMHIVKBUIC-UHFFFAOYSA-N
XLogP2.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(3-benzyl-3-azaspiro[5.5]undecan-9-yl)sulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171829390
3-[6-(7-azaspiro[3.5]nonan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178161571
3-[6-(2,7-diazaspiro[3.4]octan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171847176
(3S)-3-[6-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657205
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
3-[6-(cyclohexylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-(piperidin-4-ylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 161477163
3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960401
3-[6-[(7-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716145
3-[6-[(8-azaspiro[4.5]decan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714468

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171829377) is 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(SC4CCC5(CCNCC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SASOBMHIVKBUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-20-4-3-19(21(28)25-20)26-14-15-13-17(1-2-18(15)22(26)29)30-16-5-7-23(8-6-16)9-11-24-12-10-23/h1-2,13,16,19,24H,3-12,14H2,(H,25,27,28).
What are the key properties of 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 427.57 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-azaspiro[5.5]undecan-9-ylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171829377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).