N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide

C16H20N2O4 — CID 57389167

IUPACN-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C16H20N2O4/c1-2-3-4-7-10-17-14(19)13-11-8-5-6-9-12(11)15(20)18(22)16(13)21/h5-6,8-9,13,22H,2-4,7,10H2,1H3,(H,17,19)
InChIKeyXEJXDTAERYNMJF-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.84
Rot. Bonds6

About N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide

N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 57389167) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID57389167
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC NameN-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C16H20N2O4/c1-2-3-4-7-10-17-14(19)13-11-8-5-6-9-12(11)15(20)18(22)16(13)21/h5-6,8-9,13,22H,2-4,7,10H2,1H3,(H,17,19)
InChIKeyXEJXDTAERYNMJF-UHFFFAOYSA-N
XLogP1.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Scriptaid
CID 5186
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389245
[(1R)-3-methyl-1-[3-(1-oxoisoquinolin-2-yl)propanoylamino]butyl]boronic acid
CID 90645049
2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 651523
2-(3-Piperidin-1-yl-propionyl)-1,3,4,5-tetrahydro-2H-benzo[c][1,6]naphthyridin-6-one
CID 44318172
2-(2,2-dimethylpropanoyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 49855444
N-benzyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389326
2-(cyclohexanecarbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147140
2-(cycloheptanecarbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147195
7-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 67984418

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 57389167) is N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is CCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21.
What is the InChIKey of N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is XEJXDTAERYNMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-3-4-7-10-17-14(19)13-11-8-5-6-9-12(11)15(20)18(22)16(13)21/h5-6,8-9,13,22H,2-4,7,10H2,1H3,(H,17,19).
What are the key properties of N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 57389167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).