N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride

C21H24ClN3O6S — CID 137360017

IUPACN-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
SMILESCOc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)cn1.Cl
InChIInChI=1S/C21H23N3O6S.ClH/c1-21(20(26)23-27,31(3,28)29)9-11-24-10-8-15-12-14(4-6-17(15)19(24)25)16-5-7-18(30-2)22-13-16;/h4-8,10,12-13,27H,9,11H2,1-3H3,(H,23,26);1H
InChIKeyBIFKWPMDJUPCIR-UHFFFAOYSA-N
MW481.96 g/mol
LogP2.19
Rot. Bonds7

About N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride

N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride (PubChem CID 137360017) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
PubChem CID137360017
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC NameN-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
SMILESCOc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)cn1.Cl
InChIInChI=1S/C21H23N3O6S.ClH/c1-21(20(26)23-27,31(3,28)29)9-11-24-10-8-15-12-14(4-6-17(15)19(24)25)16-5-7-18(30-2)22-13-16;/h4-8,10,12-13,27H,9,11H2,1-3H3,(H,23,26);1H
InChIKeyBIFKWPMDJUPCIR-UHFFFAOYSA-N
XLogP2.19
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129217598
N-hydroxy-4-[6-[4-(2-hydroxyethyl)phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129239194
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
(2R)-N-hydroxy-4-[4-[6-(hydroxymethyl)-3-pyridinyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116706
4-[6-[2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137359551
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(4-naphthalen-2-yl-2-oxo-1-pyridinyl)butanamide
CID 57325770
(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217781
(2S)-4-[4-fluoro-6-(4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158571263
2-[4-[2-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-1-oxoisoquinolin-6-yl]phenyl]ethyl 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
CID 137359911
N-hydroxy-4-[4-[6-(3-hydroxypropoxy)naphthalen-2-yl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116058
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
N-hydroxy-2-methyl-4-[4-(2-methyl-1H-indol-5-yl)-2-oxo-1-pyridinyl]-2-methylsulfonylbutanamide
CID 90116303

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
The IUPAC name of N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride (CID 137360017) is N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride.
What is the SMILES notation for N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
The canonical SMILES for N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride is COc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)cn1.Cl.
What is the InChIKey of N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
The InChIKey is BIFKWPMDJUPCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S.ClH/c1-21(20(26)23-27,31(3,28)29)9-11-24-10-8-15-12-14(4-6-17(15)19(24)25)16-5-7-18(30-2)22-13-16;/h4-8,10,12-13,27H,9,11H2,1-3H3,(H,23,26);1H.
What are the key properties of N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride?
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride has a molecular weight of 481.96 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride is sourced from PubChem (CID 137360017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).