3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H21N5O4 — CID 146666946

IUPAC3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(Cc5ccncc5)[nH]4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H21N5O4/c28-20-5-4-18(21(29)24-20)27-12-17-16(22(27)30)2-1-3-19(17)31-13-15-11-26(25-15)10-14-6-8-23-9-7-14/h1-3,6-9,11,18,25H,4-5,10,12-13H2,(H,24,28,29)
InChIKeyAMBWRXDAHBBEOM-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.60
Rot. Bonds6

About 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146666946) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146666946
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(OCc4cn(Cc5ccncc5)[nH]4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H21N5O4/c28-20-5-4-18(21(29)24-20)27-12-17-16(22(27)30)2-1-3-19(17)31-13-15-11-26(25-15)10-14-6-8-23-9-7-14/h1-3,6-9,11,18,25H,4-5,10,12-13H2,(H,24,28,29)
InChIKeyAMBWRXDAHBBEOM-UHFFFAOYSA-N
XLogP1.60
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.60
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-[3-oxo-7-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162770991
3-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389290
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[7-[[4-[(2,2,3,5,6,6-hexadeuteriomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582970
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[3-oxo-7-[[4-[(4-phenylimidazol-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335136
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
CID 144674156
CID 144674156
(2R)-1-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 72550893

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146666946) is 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(OCc4cn(Cc5ccncc5)[nH]4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AMBWRXDAHBBEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c28-20-5-4-18(21(29)24-20)27-12-17-16(22(27)30)2-1-3-19(17)31-13-15-11-26(25-15)10-14-6-8-23-9-7-14/h1-3,6-9,11,18,25H,4-5,10,12-13H2,(H,24,28,29).
What are the key properties of 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 419.44 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[[2-(pyridin-4-ylmethyl)-1H-diazet-4-yl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146666946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).