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

C29H34F3N3O9S — CID 137359911

IUPAC2-[4-[2-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-1-oxoisoquinolin-6-yl]phenyl]ethyl 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)OCCc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O7S.C2HF3O2/c1-27(26(33)28-34,38(4,35)36)13-15-30-14-11-22-17-21(9-10-23(22)25(30)32)20-7-5-19(6-8-20)12-16-37-24(31)18-29(2)3;3-2(4,5)1(6)7/h5-11,14,17,34H,12-13,15-16,18H2,1-4H3,(H,28,33);(H,6,7)
InChIKeyZXMRIOXZRKTENR-UHFFFAOYSA-N
MW657.66 g/mol
LogP2.65
Rot. Bonds11

About 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

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 (PubChem CID 137359911) has the molecular formula C29H34F3N3O9S and a molecular weight of 657.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[2-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-1-oxoisoquinolin-6-yl]phenyl]ethyl 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
PubChem CID137359911
Molecular FormulaC29H34F3N3O9S
Molecular Weight657.66 g/mol
Exact Mass657.20
IUPAC Name2-[4-[2-[4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-1-oxoisoquinolin-6-yl]phenyl]ethyl 2-(dimethylamino)acetate;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)OCCc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N3O7S.C2HF3O2/c1-27(26(33)28-34,38(4,35)36)13-15-30-14-11-22-17-21(9-10-23(22)25(30)32)20-7-5-19(6-8-20)12-16-37-24(31)18-29(2)3;3-2(4,5)1(6)7/h5-11,14,17,34H,12-13,15-16,18H2,1-4H3,(H,28,33);(H,6,7)
InChIKeyZXMRIOXZRKTENR-UHFFFAOYSA-N
XLogP2.65
TPSA172.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.66
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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
N-hydroxy-4-[6-(6-methoxy-3-pyridinyl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanamide;hydrochloride
CID 137360017
N-hydroxy-4-[4-[4-(3-hydroxypropyl)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 86671938
(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217781
(2R)-4-[6-(2-fluoro-4-methoxyphenyl)-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217838
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
N-hydroxy-4-[4-[6-(3-hydroxypropoxy)naphthalen-2-yl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 90116058
4-[4-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90115848
(2R)-4-[4-[4-(difluoromethoxy)phenyl]-2-oxo-1-pyridinyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 90116105
(2R)-4-(4-fluoro-1-oxo-6-phenylisoquinolin-2-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CC(=O)OCCc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)NO)S(C)(=O)=O)ccc3c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZXMRIOXZRKTENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7S.C2HF3O2/c1-27(26(33)28-34,38(4,35)36)13-15-30-14-11-22-17-21(9-10-23(22)25(30)32)20-7-5-19(6-8-20)12-16-37-24(31)18-29(2)3;3-2(4,5)1(6)7/h5-11,14,17,34H,12-13,15-16,18H2,1-4H3,(H,28,33);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 657.66 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137359911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).