3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H26N4O3 — CID 167716749

IUPAC3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNC4CCCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H26N4O3/c25-18-7-6-17(19(26)23-18)24-12-16-13(3-1-5-15(16)20(24)27)11-22-14-4-2-9-21-10-8-14/h1,3,5,14,17,21-22H,2,4,6-12H2,(H,23,25,26)
InChIKeyWJSYRGSVULRYNG-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.68
Rot. Bonds4

About 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716749) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716749
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNC4CCCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H26N4O3/c25-18-7-6-17(19(26)23-18)24-12-16-13(3-1-5-15(16)20(24)27)11-22-14-4-2-9-21-10-8-14/h1,3,5,14,17,21-22H,2,4,6-12H2,(H,23,25,26)
InChIKeyWJSYRGSVULRYNG-UHFFFAOYSA-N
XLogP0.68
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-oxo-7-[[[(3S)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741137
3-[3-oxo-7-[[(1-piperidin-4-ylpiperidin-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716275
3-[7-[[[(4S,6S)-6-hydroxyazepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726194
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419
3-[7-[[[5-(hydroxymethyl)azepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719809
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[3-oxo-7-[[(5-phenylazepan-4-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718185
3-[7-[[(5-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739228
3-[7-[[[(1R,3R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735038
3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736879
3-[7-[[(5,5-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731592
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716749) is 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNC4CCCNCC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WJSYRGSVULRYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c25-18-7-6-17(19(26)23-18)24-12-16-13(3-1-5-15(16)20(24)27)11-22-14-4-2-9-21-10-8-14/h1,3,5,14,17,21-22H,2,4,6-12H2,(H,23,25,26).
What are the key properties of 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 370.45 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).