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

C19H21N7O3 — CID 167735416

IUPAC3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4cnn(C5CNC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C19H21N7O3/c27-16-5-4-14(18(28)23-16)25-10-12-3-1-2-11(17(12)19(25)29)6-21-15-9-22-26(24-15)13-7-20-8-13/h1-3,9,13-14,20H,4-8,10H2,(H,21,24)(H,23,27,28)
InChIKeyKBHXCIOXYPTXQG-UHFFFAOYSA-N
MW395.42 g/mol
LogP-0.20
Rot. Bonds5

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

3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735416) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735416
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4cnn(C5CNC5)n4)c3C2=O)C(=O)N1
InChIInChI=1S/C19H21N7O3/c27-16-5-4-14(18(28)23-16)25-10-12-3-1-2-11(17(12)19(25)29)6-21-15-9-22-26(24-15)13-7-20-8-13/h1-3,9,13-14,20H,4-8,10H2,(H,21,24)(H,23,27,28)
InChIKeyKBHXCIOXYPTXQG-UHFFFAOYSA-N
XLogP-0.20
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741038
3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734177
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
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-[(5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731557
3-[4-[[[(3S,5S)-5-hydroxypiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718107
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[(5-azaspiro[2.3]hexan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716755
3-[3-oxo-4-[[(5-pyrrolidin-3-yl-1H-pyrazol-4-yl)methylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735839
3-[4-[[[5-(2-aminoethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740558
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735416) is 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNc4cnn(C5CNC5)n4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KBHXCIOXYPTXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c27-16-5-4-14(18(28)23-16)25-10-12-3-1-2-11(17(12)19(25)29)6-21-15-9-22-26(24-15)13-7-20-8-13/h1-3,9,13-14,20H,4-8,10H2,(H,21,24)(H,23,27,28).
What are the key properties of 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 395.42 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).