3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C20H21N5O4 — CID 167727346

IUPAC3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4onc5c4CNCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C20H21N5O4/c26-16-5-4-15(18(27)23-16)25-10-12-3-1-2-11(17(12)20(25)28)8-22-19-13-9-21-7-6-14(13)24-29-19/h1-3,15,21-22H,4-10H2,(H,23,26,27)
InChIKeyUALJFJZQUWJPFK-UHFFFAOYSA-N
MW395.42 g/mol
LogP0.69
Rot. Bonds4

About 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727346) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727346
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNc4onc5c4CNCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C20H21N5O4/c26-16-5-4-15(18(27)23-16)25-10-12-3-1-2-11(17(12)20(25)28)8-22-19-13-9-21-7-6-14(13)24-29-19/h1-3,15,21-22H,4-10H2,(H,23,26,27)
InChIKeyUALJFJZQUWJPFK-UHFFFAOYSA-N
XLogP0.69
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

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-[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-[[2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715357
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[3-oxo-4-[[(2-piperidin-4-yltriazol-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741038
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
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-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[4-[[[2-(azetidin-3-yl)triazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735416
3-[4-[[[1-(azetidin-3-yl)imidazol-2-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734177
3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722222

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727346) is 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNc4onc5c4CNCC5)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UALJFJZQUWJPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-16-5-4-15(18(27)23-16)25-10-12-3-1-2-11(17(12)20(25)28)8-22-19-13-9-21-7-6-14(13)24-29-19/h1-3,15,21-22H,4-10H2,(H,23,26,27).
What are the key properties of 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 395.42 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[(4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridin-3-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).