3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one

C15H19N3O — CID 62642560

IUPAC3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(NCCN2CCCC2)cc2ccccc12
InChIInChI=1S/C15H19N3O/c19-15-13-6-2-1-5-12(13)11-14(17-15)16-7-10-18-8-3-4-9-18/h1-2,5-6,11H,3-4,7-10H2,(H2,16,17,19)
InChIKeyGAPSPBJNVRBETR-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.04
Rot. Bonds4

About 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one

3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one (PubChem CID 62642560) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
PubChem CID62642560
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(NCCN2CCCC2)cc2ccccc12
InChIInChI=1S/C15H19N3O/c19-15-13-6-2-1-5-12(13)11-14(17-15)16-7-10-18-8-3-4-9-18/h1-2,5-6,11H,3-4,7-10H2,(H2,16,17,19)
InChIKeyGAPSPBJNVRBETR-UHFFFAOYSA-N
XLogP2.04
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 2-(((5-ethyl-1,2-dihydro-6-methyl-2-oxo-3-pyridinyl)amino)methyl)-
CID 453179
3-(N-(phthalimidomethyl)amino)-5-ethyl-6-methylpyridin-2-(1H)-one
CID 126764
2-{[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 464261
2-{[(6-methyl-2-oxo-5-propyl-1,2-dihydropyridin-3-yl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 464262
2-{[(5-butyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
CID 464263
2-(2-{[(Cyclohexylamino)thioxomethyl]amino}ethyl)isoindolin-1-one
CID 726999
4-methyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide
CID 2810721
N-[3-(diethylamino)propyl]-2-(1-oxoisoquinolin-2(1H)-yl)acetamide
CID 16001841
2-benzyl-3-(3-methylbutylamino)-3H-isoindol-1-one;hydrochloride
CID 23724193
2-[2-(2,4-Dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-ethyl]-isoindole-1,3-dione
CID 11822197
3-Amino-1,2-dihydroisoquinolin-1-one
CID 12227523
1-Benzoylimidazolidin-2-one
CID 569665

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one (CID 62642560) is 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one is O=c1[nH]c(NCCN2CCCC2)cc2ccccc12.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one?
The InChIKey is GAPSPBJNVRBETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c19-15-13-6-2-1-5-12(13)11-14(17-15)16-7-10-18-8-3-4-9-18/h1-2,5-6,11H,3-4,7-10H2,(H2,16,17,19).
What are the key properties of 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one?
3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one has a molecular weight of 257.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 62642560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).