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

C20H22N6O3 — CID 167734177

IUPAC3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4nccn4C4CNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H22N6O3/c27-16-5-4-15(18(28)24-16)26-11-13-3-1-2-12(17(13)19(26)29)8-23-20-22-6-7-25(20)14-9-21-10-14/h1-3,6-7,14-15,21H,4-5,8-11H2,(H,22,23)(H,24,27,28)
InChIKeyYTIIFSXQGDGPMF-UHFFFAOYSA-N
MW394.44 g/mol
LogP0.40
Rot. Bonds5

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

3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734177) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167734177
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4nccn4C4CNC4)c3C2=O)C(=O)N1
InChIInChI=1S/C20H22N6O3/c27-16-5-4-15(18(28)24-16)26-11-13-3-1-2-12(17(13)19(26)29)8-23-20-22-6-7-25(20)14-9-21-10-14/h1-3,6-7,14-15,21H,4-5,8-11H2,(H,22,23)(H,24,27,28)
InChIKeyYTIIFSXQGDGPMF-UHFFFAOYSA-N
XLogP0.40
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735416
3-[3-oxo-4-[(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731557
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741038
3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724076
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[3-oxo-4-[[(3-pyridin-2-ylazetidin-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716573
3-[4-[[[(3S,5S)-5-hydroxypiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718107
3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722222
3-[3-oxo-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738088
3-[3-oxo-4-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731198

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734177) is 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNc4nccn4C4CNC4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YTIIFSXQGDGPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c27-16-5-4-15(18(28)24-16)26-11-13-3-1-2-12(17(13)19(26)29)8-23-20-22-6-7-25(20)14-9-21-10-14/h1-3,6-7,14-15,21H,4-5,8-11H2,(H,22,23)(H,24,27,28).
What are the key properties of 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 394.44 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).