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

C16H18N2O4 — CID 127050441

IUPACN-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESO=C(NC1CCCCC1)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C16H18N2O4/c19-14(17-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)15(20)18(22)16(13)21/h4-5,8-10,13,22H,1-3,6-7H2,(H,17,19)
InChIKeyLTUWOTPOUIFCEY-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.59
Rot. Bonds2

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

N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 127050441) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID127050441
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESO=C(NC1CCCCC1)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C16H18N2O4/c19-14(17-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)15(20)18(22)16(13)21/h4-5,8-10,13,22H,1-3,6-7H2,(H,17,19)
InChIKeyLTUWOTPOUIFCEY-UHFFFAOYSA-N
XLogP1.59
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389245
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one
CID 345678
2-(Pyrrolidine-3-carbonyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771959
1-(2-Methyl-benzoyl)-piperidine-4-carboxylic acid cyclohexylamide
CID 801556
N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 2750525
2-(4-Piperidin-1-yl-butyryl)-1,3,4,5-tetrahydro-2H-benzo[c][1,6]naphthyridin-6-one
CID 10155051
2-(3-Piperidin-1-yl-propionyl)-1,3,4,5-tetrahydro-2H-benzo[c][1,6]naphthyridin-6-one
CID 44318172
N-hexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389167
N-benzyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389326
7-amino-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 57389328

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 127050441) is N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is O=C(NC1CCCCC1)C1C(=O)N(O)C(=O)c2ccccc21.
What is the InChIKey of N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is LTUWOTPOUIFCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-14(17-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)15(20)18(22)16(13)21/h4-5,8-10,13,22H,1-3,6-7H2,(H,17,19).
What are the key properties of N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 127050441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).