2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide

C18H16N2O5 — CID 137031826

IUPAC2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)n(O)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N2O5/c1-25-12-8-6-11(7-9-12)10-19-16(21)15-13-4-2-3-5-14(13)17(22)20(24)18(15)23/h2-9,23-24H,10H2,1H3,(H,19,21)
InChIKeyAIFPLKTVLFBDNH-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.88
Rot. Bonds4

About 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide

2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 137031826) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID137031826
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2c(O)n(O)c(=O)c3ccccc23)cc1
InChIInChI=1S/C18H16N2O5/c1-25-12-8-6-11(7-9-12)10-19-16(21)15-13-4-2-3-5-14(13)17(22)20(24)18(15)23/h2-9,23-24H,10H2,1H3,(H,19,21)
InChIKeyAIFPLKTVLFBDNH-UHFFFAOYSA-N
XLogP1.88
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2,3-dihydroxy-1-oxoisoquinoline-4-carboxamide
CID 137064384
3-hydroxy-N-[(4-methoxyphenyl)methyl]-4-oxoquinazoline-2-carboxamide
CID 71593748
N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 6624925
4-hydroxy-N-[(4-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 54684670
2-(2-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2544461
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
N-benzyl-3-hydroxy-1-oxo-2-phenylmethoxyisoquinoline-4-carboxamide
CID 137049892
2,6-dihydroxy-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 58981626
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
2,3,5-trichloro-6-hydroxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 112820912
N-benzyl-7-methoxypyrido[1,2-a]indole-10-carboxamide
CID 66667583
N-[(4-methoxyphenyl)methyl]-1-methylindole-3-carboxamide
CID 9208154

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide (CID 137031826) is 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide is COc1ccc(CNC(=O)c2c(O)n(O)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is AIFPLKTVLFBDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-25-12-8-6-11(7-9-12)10-19-16(21)15-13-4-2-3-5-14(13)17(22)20(24)18(15)23/h2-9,23-24H,10H2,1H3,(H,19,21).
What are the key properties of 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide?
2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 137031826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).