3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H33N3O3 — CID 168960401

IUPAC3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4CCC5(CCCCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N3O3/c29-22-7-6-21(23(30)27-22)28-16-18-14-17(4-5-20(18)24(28)31)15-26-19-8-12-25(13-9-19)10-2-1-3-11-25/h4-5,14,19,21,26H,1-3,6-13,15-16H2,(H,27,29,30)
InChIKeyBMIJCOALEQTQKV-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.43
Rot. Bonds4

About 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168960401) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168960401
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4CCC5(CCCCC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H33N3O3/c29-22-7-6-21(23(30)27-22)28-16-18-14-17(4-5-20(18)24(28)31)15-26-19-8-12-25(13-9-19)10-2-1-3-11-25/h4-5,14,19,21,26H,1-3,6-13,15-16H2,(H,27,29,30)
InChIKeyBMIJCOALEQTQKV-UHFFFAOYSA-N
XLogP3.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[(7-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716145
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001
3-[6-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733939
3-[6-[[[(3aS,6aR)-5-amino-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717696
3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735791
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[6-[(2-azaspiro[3.4]octan-5-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727131
3-[6-[(4-azaspiro[2.5]octan-8-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736909
trans-(1R,3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylamino]cyclohexane-1-carbonitrile
CID 168960682
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168960401) is 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNC4CCC5(CCCCC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BMIJCOALEQTQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c29-22-7-6-21(23(30)27-22)28-16-18-14-17(4-5-20(18)24(28)31)15-26-19-8-12-25(13-9-19)10-2-1-3-11-25/h4-5,14,19,21,26H,1-3,6-13,15-16H2,(H,27,29,30).
What are the key properties of 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 423.56 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[(spiro[5.5]undecan-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168960401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).