2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one

C15H20N2O2 — CID 91387642

IUPAC2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one
SMILESCC(C)(C)[C@H](N)Cn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C15H20N2O2/c1-15(2,3)12(16)9-17-13(18)8-10-6-4-5-7-11(10)14(17)19/h4-8,12,19H,9,16H2,1-3H3/t12-/m1/s1
InChIKeyZMDCEOFRPPVRPE-GFCCVEGCSA-N
MW260.34 g/mol
LogP2.08
Rot. Bonds2

About 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one

2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one (PubChem CID 91387642) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one.

Molecular Properties

Compound Name2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one
PubChem CID91387642
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one
SMILESCC(C)(C)[C@H](N)Cn1c(O)c2ccccc2cc1=O
InChIInChI=1S/C15H20N2O2/c1-15(2,3)12(16)9-17-13(18)8-10-6-4-5-7-11(10)14(17)19/h4-8,12,19H,9,16H2,1-3H3/t12-/m1/s1
InChIKeyZMDCEOFRPPVRPE-GFCCVEGCSA-N
XLogP2.08
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-hydroxy-2-pentylisoquinolin-3-one
CID 90765326
2-(1-hydroxy-3-oxoisoquinolin-2-yl)ethyl acetate
CID 54327845
1-hydroxy-2-prop-2-enylisoquinolin-3-one
CID 57024926
1-hydroxy-2-(2-isocyanatoethyl)isoquinolin-3-one
CID 90776050
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
2-amino-1-methylisoquinolin-3-one
CID 3611209
3-amino-4,4-dimethyl-1-naphthalen-2-ylpentan-1-one
CID 116608473
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
(1R)-2,2-dimethyl-1-phenanthren-9-ylpropan-1-amine;hydrochloride
CID 171250653
2-(2-amino-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548563
5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate
CID 166070983
chloromethane;ethane;naphthalen-1-ol
CID 144848699

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one?
The IUPAC name of 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one (CID 91387642) is 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one.
What is the SMILES notation for 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one?
The canonical SMILES for 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one is CC(C)(C)[C@H](N)Cn1c(O)c2ccccc2cc1=O.
What is the InChIKey of 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one?
The InChIKey is ZMDCEOFRPPVRPE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,3)12(16)9-17-13(18)8-10-6-4-5-7-11(10)14(17)19/h4-8,12,19H,9,16H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one?
2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one has a molecular weight of 260.34 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3,3-dimethylbutyl]-1-hydroxyisoquinolin-3-one is sourced from PubChem (CID 91387642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).