3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C14H14IN3O3 — CID 162724516

IUPAC3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNI)cccc3C2=O)C(=O)N1
InChIInChI=1S/C14H14IN3O3/c15-16-6-8-2-1-3-9-10(8)7-18(14(9)21)11-4-5-12(19)17-13(11)20/h1-3,11,16H,4-7H2,(H,17,19,20)
InChIKeyGBSIFCFOAXITKS-UHFFFAOYSA-N
MW399.19 g/mol
LogP0.89
Rot. Bonds3

About 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 162724516) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID162724516
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC Name3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNI)cccc3C2=O)C(=O)N1
InChIInChI=1S/C14H14IN3O3/c15-16-6-8-2-1-3-9-10(8)7-18(14(9)21)11-4-5-12(19)17-13(11)20/h1-3,11,16H,4-7H2,(H,17,19,20)
InChIKeyGBSIFCFOAXITKS-UHFFFAOYSA-N
XLogP0.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717160
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-[(2-azabicyclo[3.1.0]hexan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729902
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 162724516) is 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNI)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GBSIFCFOAXITKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c15-16-6-8-2-1-3-9-10(8)7-18(14(9)21)11-4-5-12(19)17-13(11)20/h1-3,11,16H,4-7H2,(H,17,19,20).
What are the key properties of 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 399.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 162724516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).