5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one

C20H20N2O2 — CID 146602977

IUPAC5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
SMILESNCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(O)cc1
InChIInChI=1S/C20H20N2O2/c21-9-7-19(15-3-5-18(23)6-4-15)20(24)12-14-1-2-17-13-22-10-8-16(17)11-14/h1-6,8,10-11,13,19,23H,7,9,12,21H2
InChIKeyBAGCRXHRILHMLD-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.18
Rot. Bonds6

About 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one

5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one (PubChem CID 146602977) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one.

Molecular Properties

Compound Name5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
PubChem CID146602977
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
SMILESNCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(O)cc1
InChIInChI=1S/C20H20N2O2/c21-9-7-19(15-3-5-18(23)6-4-15)20(24)12-14-1-2-17-13-22-10-8-16(17)11-14/h1-6,8,10-11,13,19,23H,7,9,12,21H2
InChIKeyBAGCRXHRILHMLD-UHFFFAOYSA-N
XLogP3.18
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
3-(4-hydroxyphenyl)-1-isoquinolin-6-ylhexan-2-one;1-isoquinolin-6-yl-3-[4-tri(propan-2-yl)silyloxyphenyl]hexan-2-one
CID 158476291
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
4-amino-3-(4-hydroxyphenyl)-1-naphthalen-2-ylbutan-2-one
CID 161368892
[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane
CID 160578118
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
CID 167544867
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
2-isoquinolin-6-ylacetic acid
CID 19098542
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one?
The IUPAC name of 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one (CID 146602977) is 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one.
What is the SMILES notation for 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one?
The canonical SMILES for 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one is NCCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(O)cc1.
What is the InChIKey of 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one?
The InChIKey is BAGCRXHRILHMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c21-9-7-19(15-3-5-18(23)6-4-15)20(24)12-14-1-2-17-13-22-10-8-16(17)11-14/h1-6,8,10-11,13,19,23H,7,9,12,21H2.
What are the key properties of 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one?
5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one is sourced from PubChem (CID 146602977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).