3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione

C14H12BrN3O2 — CID 106538978

IUPAC3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2nccc3c(Br)cccc23)C(=O)N1
InChIInChI=1S/C14H12BrN3O2/c15-10-3-1-2-9-8(10)6-7-16-13(9)17-11-4-5-12(19)18-14(11)20/h1-3,6-7,11H,4-5H2,(H,16,17)(H,18,19,20)
InChIKeyPYQPDWNJXQPMQE-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.21
Rot. Bonds2

About 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione

3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione (PubChem CID 106538978) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione
PubChem CID106538978
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2nccc3c(Br)cccc23)C(=O)N1
InChIInChI=1S/C14H12BrN3O2/c15-10-3-1-2-9-8(10)6-7-16-13(9)17-11-4-5-12(19)18-14(11)20/h1-3,6-7,11H,4-5H2,(H,16,17)(H,18,19,20)
InChIKeyPYQPDWNJXQPMQE-UHFFFAOYSA-N
XLogP2.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione?
The IUPAC name of 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione (CID 106538978) is 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione?
The canonical SMILES for 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione is O=C1CCC(Nc2nccc3c(Br)cccc23)C(=O)N1.
What is the InChIKey of 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione?
The InChIKey is PYQPDWNJXQPMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c15-10-3-1-2-9-8(10)6-7-16-13(9)17-11-4-5-12(19)18-14(11)20/h1-3,6-7,11H,4-5H2,(H,16,17)(H,18,19,20).
What are the key properties of 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione?
3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione has a molecular weight of 334.17 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione is sourced from PubChem (CID 106538978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).