2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione

C24H30N4O5 — CID 167726868

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCC4CCCC5(CCNCC5)O4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H30N4O5/c29-20-6-5-19(21(30)27-20)28-22(31)17-4-3-15(12-18(17)23(28)32)13-26-14-16-2-1-7-24(33-16)8-10-25-11-9-24/h3-4,12,16,19,25-26H,1-2,5-11,13-14H2,(H,27,29,30)
InChIKeyQRSLCHBLMMVUTN-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.87
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione (PubChem CID 167726868) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione
PubChem CID167726868
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCC4CCCC5(CCNCC5)O4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H30N4O5/c29-20-6-5-19(21(30)27-20)28-22(31)17-4-3-15(12-18(17)23(28)32)13-26-14-16-2-1-7-24(33-16)8-10-25-11-9-24/h3-4,12,16,19,25-26H,1-2,5-11,13-14H2,(H,27,29,30)
InChIKeyQRSLCHBLMMVUTN-UHFFFAOYSA-N
XLogP0.87
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(7-azaspiro[3.5]nonan-2-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167722203
2-(2,6-dioxopiperidin-3-yl)-5-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]isoindole-1,3-dione
CID 167715625
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
2-(2,6-dioxopiperidin-3-yl)-5-[[[2-(hydroxymethyl)-6-azaspiro[2.5]octan-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167714644
5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737408
5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727809
5-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736839
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[[(4,4-difluoropyrrolidin-2-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731728

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione (CID 167726868) is 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNCC4CCCC5(CCNCC5)O4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione?
The InChIKey is QRSLCHBLMMVUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c29-20-6-5-19(21(30)27-20)28-22(31)17-4-3-15(12-18(17)23(28)32)13-26-14-16-2-1-7-24(33-16)8-10-25-11-9-24/h3-4,12,16,19,25-26H,1-2,5-11,13-14H2,(H,27,29,30).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione has a molecular weight of 454.53 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[(1-oxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167726868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).