3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167724445

IUPAC3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCC5CCCC(C4)N5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-8-7-18(21(28)24-19)26-12-15-4-1-3-14(20(15)22(26)29)11-25-10-9-16-5-2-6-17(13-25)23-16/h1,3-4,16-18,23H,2,5-13H2,(H,24,27,28)
InChIKeySXXCIVWCGQFBMJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.16
Rot. Bonds3

About 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724445) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724445
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4CCC5CCCC(C4)N5)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-8-7-18(21(28)24-19)26-12-15-4-1-3-14(20(15)22(26)29)11-25-10-9-16-5-2-6-17(13-25)23-16/h1,3-4,16-18,23H,2,5-13H2,(H,24,27,28)
InChIKeySXXCIVWCGQFBMJ-UHFFFAOYSA-N
XLogP1.16
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.16
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-[4-[[3-(methylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732410
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363
3-[4-(3,8-diazabicyclo[4.2.0]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734119
3-[4-[[3-(ethylamino)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729479
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[[4-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[3-oxo-4-[(4-piperidin-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724005
3-[4-[[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718145

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724445) is 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4CCC5CCCC(C4)N5)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SXXCIVWCGQFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19-8-7-18(21(28)24-19)26-12-15-4-1-3-14(20(15)22(26)29)11-25-10-9-16-5-2-6-17(13-25)23-16/h1,3-4,16-18,23H,2,5-13H2,(H,24,27,28).
What are the key properties of 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,10-diazabicyclo[4.3.1]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).