3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione

C15H15N3O3 — CID 142469980

IUPAC3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
SMILESNCc1ccc2ccn(C3CCC(=O)NC3=O)c(=O)c2c1
InChIInChI=1S/C15H15N3O3/c16-8-9-1-2-10-5-6-18(15(21)11(10)7-9)12-3-4-13(19)17-14(12)20/h1-2,5-7,12H,3-4,8,16H2,(H,17,19,20)
InChIKeyYWSUKMSTJWGPHI-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.44
Rot. Bonds2

About 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione

3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione (PubChem CID 142469980) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
PubChem CID142469980
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
SMILESNCc1ccc2ccn(C3CCC(=O)NC3=O)c(=O)c2c1
InChIInChI=1S/C15H15N3O3/c16-8-9-1-2-10-5-6-18(15(21)11(10)7-9)12-3-4-13(19)17-14(12)20/h1-2,5-7,12H,3-4,8,16H2,(H,17,19,20)
InChIKeyYWSUKMSTJWGPHI-UHFFFAOYSA-N
XLogP0.44
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(6-ethyl-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
CID 166478748
4-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]cyclohexane-1,3-dione
CID 158499444
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-7-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 151176246
3-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 171058791
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[7-(hydroxymethyl)-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 172555183
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-[5-(aminomethyl)-1-methylindazol-3-yl]piperidine-2,6-dione
CID 138460739
3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
CID 170353305
3-(2,4,12-triazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaen-4-yl)piperidine-2,6-dione
CID 153390252
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
CID 175556384

Frequently Asked Questions

What is the IUPAC name of 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione (CID 142469980) is 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione is NCc1ccc2ccn(C3CCC(=O)NC3=O)c(=O)c2c1.
What is the InChIKey of 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
The InChIKey is YWSUKMSTJWGPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-8-9-1-2-10-5-6-18(15(21)11(10)7-9)12-3-4-13(19)17-14(12)20/h1-2,5-7,12H,3-4,8,16H2,(H,17,19,20).
What are the key properties of 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione has a molecular weight of 285.30 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 142469980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).