3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H25N5O3 — CID 165403405

IUPAC3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1CN(Cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2)C1
InChIInChI=1S/C23H25N5O3/c24-9-15-11-27(12-15)10-14-5-6-25-19(7-14)16-1-2-18-17(8-16)13-28(23(18)31)20-3-4-21(29)26-22(20)30/h1-2,5-8,15,20H,3-4,9-13,24H2,(H,26,29,30)
InChIKeyWPNDEDHNBOXOLE-UHFFFAOYSA-N
MW419.49 g/mol
LogP0.90
Rot. Bonds5

About 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165403405) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165403405
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1CN(Cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2)C1
InChIInChI=1S/C23H25N5O3/c24-9-15-11-27(12-15)10-14-5-6-25-19(7-14)16-1-2-18-17(8-16)13-28(23(18)31)20-3-4-21(29)26-22(20)30/h1-2,5-8,15,20H,3-4,9-13,24H2,(H,26,29,30)
InChIKeyWPNDEDHNBOXOLE-UHFFFAOYSA-N
XLogP0.90
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 50.90
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-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 170695390
[1-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-pyridinyl]methyl]azetidin-3-yl]methanesulfinate
CID 174189129
3-[6-[4-[[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649555
3-[3-oxo-6-[4-[(3-thiophen-3-ylazetidin-1-yl)methyl]-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649427
3-[6-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649435
3-[6-[4-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174189190
3-[3-oxo-6-[4-(spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylmethyl)-2-pyridinyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170649426
(3S)-3-[6-[4-[(5-hydroxy-1H-cyclopenta[c]pyrrol-2-yl)methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175508787
3-[6-[[3-(azetidin-3-ylmethyl)azetidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727588
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
CID 165403461

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165403405) is 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC1CN(Cc2ccnc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2)C1.
What is the InChIKey of 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WPNDEDHNBOXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c24-9-15-11-27(12-15)10-14-5-6-25-19(7-14)16-1-2-18-17(8-16)13-28(23(18)31)20-3-4-21(29)26-22(20)30/h1-2,5-8,15,20H,3-4,9-13,24H2,(H,26,29,30).
What are the key properties of 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 419.49 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[3-(aminomethyl)azetidin-1-yl]methyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165403405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).