3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide

C22H16N4O4 — CID 135709405

IUPAC3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(O)n(-c2ccccn2)c(=O)c2ccccc12)c1cccc(O)c1
InChIInChI=1S/C22H16N4O4/c27-15-7-5-6-14(12-15)20(28)25-24-13-18-16-8-1-2-9-17(16)21(29)26(22(18)30)19-10-3-4-11-23-19/h1-13,27,30H,(H,25,28)/b24-13+
InChIKeyZKNJSWNIXCPHGF-ZMOGYAJESA-N
MW400.39 g/mol
LogP2.56
Rot. Bonds4

About 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide

3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide (PubChem CID 135709405) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
PubChem CID135709405
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1c(O)n(-c2ccccn2)c(=O)c2ccccc12)c1cccc(O)c1
InChIInChI=1S/C22H16N4O4/c27-15-7-5-6-14(12-15)20(28)25-24-13-18-16-8-1-2-9-17(16)21(29)26(22(18)30)19-10-3-4-11-23-19/h1-13,27,30H,(H,25,28)/b24-13+
InChIKeyZKNJSWNIXCPHGF-ZMOGYAJESA-N
XLogP2.56
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
3-hydroxy-4-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709153
3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide
CID 137098407
3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
3-bromo-N-[(E)-[3-hydroxy-1-oxo-2-[3-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 135466019
N-[(E)-benzylideneamino]-3-hydroxybenzamide
CID 6869110
4-[(3,5-dichloro-4-pyridinyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135674685
4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135915612
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
CID 2313933
3-hydroxy-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6911445
3-hydroxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 136852030

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide?
The IUPAC name of 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide (CID 135709405) is 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide?
The canonical SMILES for 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide is O=C(N/N=C/c1c(O)n(-c2ccccn2)c(=O)c2ccccc12)c1cccc(O)c1.
What is the InChIKey of 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide?
The InChIKey is ZKNJSWNIXCPHGF-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H16N4O4/c27-15-7-5-6-14(12-15)20(28)25-24-13-18-16-8-1-2-9-17(16)21(29)26(22(18)30)19-10-3-4-11-23-19/h1-13,27,30H,(H,25,28)/b24-13+.
What are the key properties of 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide?
3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide has a molecular weight of 400.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]benzamide is sourced from PubChem (CID 135709405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).