3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O4 — CID 167739192

IUPAC3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCOCC45CCNCC5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-5-4-18(20(28)24-19)26-13-17-15(2-1-3-16(17)21(26)29)12-25-10-11-30-14-22(25)6-8-23-9-7-22/h1-3,18,23H,4-14H2,(H,24,27,28)
InChIKeyGVPZZBXEHRYBEJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.40
Rot. Bonds3

About 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739192) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739192
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCOCC45CCNCC5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O4/c27-19-5-4-18(20(28)24-19)26-13-17-15(2-1-3-16(17)21(26)29)12-25-10-11-30-14-22(25)6-8-23-9-7-22/h1-3,18,23H,4-14H2,(H,24,27,28)
InChIKeyGVPZZBXEHRYBEJ-UHFFFAOYSA-N
XLogP0.40
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.40
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

3-[7-(1,4-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726631
3-[7-(5-oxa-2,8-diazaspiro[3.4]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738049
3-[7-[(3-amino-9-oxa-1-azaspiro[4.5]decan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739232
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714424
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[7-[(2-oxa-8-azaspiro[4.5]decan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715873
3-[7-(5-oxa-2,8-diazaspiro[3.5]nonan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715818
2-(2,6-dioxopiperidin-3-yl)-5-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)isoindole-1,3-dione
CID 167719995
3-[7-[[1-[(4-methoxyphenyl)methyl]-4-oxa-1-azaspiro[5.5]undecan-9-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701990
3-[3-oxo-7-[(2-piperidin-4-ylmorpholin-4-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717233

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739192) is 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCOCC45CCNCC5)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GVPZZBXEHRYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19-5-4-18(20(28)24-19)26-13-17-15(2-1-3-16(17)21(26)29)12-25-10-11-30-14-22(25)6-8-23-9-7-22/h1-3,18,23H,4-14H2,(H,24,27,28).
What are the key properties of 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-oxa-1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).