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

C17H22N2O4 — CID 67984681

IUPACN-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C17H22N2O4/c1-2-3-4-5-8-11-18-15(20)14-12-9-6-7-10-13(12)16(21)19(23)17(14)22/h6-7,9-10,14,23H,2-5,8,11H2,1H3,(H,18,20)
InChIKeyQWLGKFALYULFFS-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.23
Rot. Bonds7

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

N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (PubChem CID 67984681) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
PubChem CID67984681
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
SMILESCCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21
InChIInChI=1S/C17H22N2O4/c1-2-3-4-5-8-11-18-15(20)14-12-9-6-7-10-13(12)16(21)19(23)17(14)22/h6-7,9-10,14,23H,2-5,8,11H2,1H3,(H,18,20)
InChIKeyQWLGKFALYULFFS-UHFFFAOYSA-N
XLogP2.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide (CID 67984681) is N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is CCCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21.
What is the InChIKey of N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
The InChIKey is QWLGKFALYULFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-3-4-5-8-11-18-15(20)14-12-9-6-7-10-13(12)16(21)19(23)17(14)22/h6-7,9-10,14,23H,2-5,8,11H2,1H3,(H,18,20).
What are the key properties of N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide?
N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 67984681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).