N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide

C23H18N4O3 — CID 135519928

IUPACN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)c1cccnc1
InChIInChI=1S/C23H18N4O3/c28-21(17-9-6-12-24-13-17)26-25-14-20-18-10-4-5-11-19(18)22(29)27(23(20)30)15-16-7-2-1-3-8-16/h1-14,30H,15H2,(H,26,28)/b25-14+
InChIKeyRMYUCZJWZXDVBC-AFUMVMLFSA-N
MW398.42 g/mol
LogP2.91
Rot. Bonds5

About N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 135519928) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID135519928
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC NameN-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)c1cccnc1
InChIInChI=1S/C23H18N4O3/c28-21(17-9-6-12-24-13-17)26-25-14-20-18-10-4-5-11-19(18)22(29)27(23(20)30)15-16-7-2-1-3-8-16/h1-14,30H,15H2,(H,26,28)/b25-14+
InChIKeyRMYUCZJWZXDVBC-AFUMVMLFSA-N
XLogP2.91
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]thiophene-2-carboxamide
CID 135609338
N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]pyridine-3-carboxamide
CID 2313933
N-[(E)-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]benzamide
CID 135421017
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]adamantane-1-carboxamide
CID 135691196
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
CID 4661141
N-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
N-[(E)-[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135608165
[1-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 6002854
[1-[(pyridine-3-carbonylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4071178
N-[(1-methyl-2-phenylindol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 3909937
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 1275740
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]pyridine-3-carboxamide
CID 135421558

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide (CID 135519928) is N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12)c1cccnc1.
What is the InChIKey of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is RMYUCZJWZXDVBC-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-21(17-9-6-12-24-13-17)26-25-14-20-18-10-4-5-11-19(18)22(29)27(23(20)30)15-16-7-2-1-3-8-16/h1-14,30H,15H2,(H,26,28)/b25-14+.
What are the key properties of N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-benzyl-3-hydroxy-1-oxoisoquinolin-4-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 135519928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).