N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide

C17H14N2O4 — CID 137064384

IUPACN-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)c1c(O)n(O)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O4/c20-15(18-10-11-6-2-1-3-7-11)14-12-8-4-5-9-13(12)16(21)19(23)17(14)22/h1-9,22-23H,10H2,(H,18,20)
InChIKeySPEBEOWSRVYTHD-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.87
Rot. Bonds3

About N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide

N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide (PubChem CID 137064384) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide
PubChem CID137064384
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC NameN-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide
SMILESO=C(NCc1ccccc1)c1c(O)n(O)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O4/c20-15(18-10-11-6-2-1-3-7-11)14-12-8-4-5-9-13(12)16(21)19(23)17(14)22/h1-9,22-23H,10H2,(H,18,20)
InChIKeySPEBEOWSRVYTHD-UHFFFAOYSA-N
XLogP1.87
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 137031826
N-benzyl-3-hydroxy-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
CID 137049892
2-(benzylcarbamoyl)-3,6-dihydroxybenzoic acid
CID 139355426
N-benzyl-2-hydroxy-1-phenylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 14987229
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
3-hydroxy-N-nonyl-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
CID 137061374
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
N-benzyl-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 130158705
N-benzyl-1-hydroxy-6-oxopyridine-3-carboxamide
CID 118717064
N-benzyl-3,4-dioxocyclopentene-1-carboxamide
CID 22157618
N-benzyl-3-oxopentanamide
CID 10632061

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide (CID 137064384) is N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide is O=C(NCc1ccccc1)c1c(O)n(O)c(=O)c2ccccc12.
What is the InChIKey of N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide?
The InChIKey is SPEBEOWSRVYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-15(18-10-11-6-2-1-3-7-11)14-12-8-4-5-9-13(12)16(21)19(23)17(14)22/h1-9,22-23H,10H2,(H,18,20).
What are the key properties of N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide?
N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 137064384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).