3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione

C17H19N3O3 — CID 170353305

IUPAC3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
SMILESNCCCc1cn(C2CCC(=O)NC2=O)c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O3/c18-9-3-4-11-10-20(14-7-8-15(21)19-16(14)22)17(23)13-6-2-1-5-12(11)13/h1-2,5-6,10,14H,3-4,7-9,18H2,(H,19,21,22)
InChIKeyZNYDGNWTDOASHR-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.87
Rot. Bonds4

About 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione

3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione (PubChem CID 170353305) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
PubChem CID170353305
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
SMILESNCCCc1cn(C2CCC(=O)NC2=O)c(=O)c2ccccc12
InChIInChI=1S/C17H19N3O3/c18-9-3-4-11-10-20(14-7-8-15(21)19-16(14)22)17(23)13-6-2-1-5-12(11)13/h1-2,5-6,10,14H,3-4,7-9,18H2,(H,19,21,22)
InChIKeyZNYDGNWTDOASHR-UHFFFAOYSA-N
XLogP0.87
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.87
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

3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
CID 175556384
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
3-[4-(3-aminopropyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674024
3-(3-methylindol-1-yl)piperidine-2,6-dione
CID 138467080
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
4-[3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 155292239
3-[7-(aminomethyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
CID 142469980
3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-[2-(2-aminoethoxy)ethoxy]ethanamine;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 145382151

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione (CID 170353305) is 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione is NCCCc1cn(C2CCC(=O)NC2=O)c(=O)c2ccccc12.
What is the InChIKey of 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
The InChIKey is ZNYDGNWTDOASHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c18-9-3-4-11-10-20(14-7-8-15(21)19-16(14)22)17(23)13-6-2-1-5-12(11)13/h1-2,5-6,10,14H,3-4,7-9,18H2,(H,19,21,22).
What are the key properties of 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione?
3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione has a molecular weight of 313.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170353305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).