3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H30N4O5 — CID 167729057

IUPAC3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCC4COCC5(CCNCC5)O4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H30N4O5/c28-19-5-4-18(21(29)26-19)27-12-16-3-1-2-15(20(16)22(27)30)10-25-11-17-13-31-14-23(32-17)6-8-24-9-7-23/h1-3,17-18,24-25H,4-14H2,(H,26,28,29)
InChIKeyJRQDZNVOGBNEJA-UHFFFAOYSA-N
MW442.52 g/mol
LogP0.07
Rot. Bonds5

About 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729057) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167729057
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNCC4COCC5(CCNCC5)O4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H30N4O5/c28-19-5-4-18(21(29)26-19)27-12-16-3-1-2-15(20(16)22(27)30)10-25-11-17-13-31-14-23(32-17)6-8-24-9-7-23/h1-3,17-18,24-25H,4-14H2,(H,26,28,29)
InChIKeyJRQDZNVOGBNEJA-UHFFFAOYSA-N
XLogP0.07
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724642
3-[4-[(5-oxa-8-azaspiro[3.5]nonan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725293
3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742262
3-[4-[[(3-aminooxolan-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733746
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715012
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[3-oxo-4-[(2-piperidin-4-yloxyethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736328
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734515
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[3-oxo-4-[[[4-(2H-tetrazol-5-yl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725211
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729057) is 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNCC4COCC5(CCNCC5)O4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JRQDZNVOGBNEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c28-19-5-4-18(21(29)26-19)27-12-16-3-1-2-15(20(16)22(27)30)10-25-11-17-13-31-14-23(32-17)6-8-24-9-7-23/h1-3,17-18,24-25H,4-14H2,(H,26,28,29).
What are the key properties of 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 442.52 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).