3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one

C20H17N5O3 — CID 135608078

IUPAC3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ncn[nH]3)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H17N5O3/c1-28-14-8-6-13(7-9-14)11-25-18(26)16-5-3-2-4-15(16)17(19(25)27)10-21-20-22-12-23-24-20/h2-10,12,27H,11H2,1H3,(H,22,23,24)/b21-10+
InChIKeyZMOCACZZPDWVDZ-UFFVCSGVSA-N
MW375.39 g/mol
LogP2.63
Rot. Bonds5

About 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one

3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one (PubChem CID 135608078) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one
PubChem CID135608078
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3ncn[nH]3)c3ccccc3c2=O)cc1
InChIInChI=1S/C20H17N5O3/c1-28-14-8-6-13(7-9-14)11-25-18(26)16-5-3-2-4-15(16)17(19(25)27)10-21-20-22-12-23-24-20/h2-10,12,27H,11H2,1H3,(H,22,23,24)/b21-10+
InChIKeyZMOCACZZPDWVDZ-UFFVCSGVSA-N
XLogP2.63
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)iminomethyl]isoquinolin-1-one
CID 5240880
4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 4547270
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047
3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-N,N,4-trimethylbenzenesulfonamide
CID 4842134
4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 135931048
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 4275545
N-[(E)-[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135608165
3-hydroxy-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 135591202
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46397007
4-[(2,4-dimethoxyphenyl)iminomethyl]-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 135874190
1-[(4-methoxyphenyl)methyl]-3-nitrosoindol-2-ol
CID 2142444
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
CID 4890961

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one (CID 135608078) is 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one is COc1ccc(Cn2c(O)c(/C=N/c3ncn[nH]3)c3ccccc3c2=O)cc1.
What is the InChIKey of 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one?
The InChIKey is ZMOCACZZPDWVDZ-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-28-14-8-6-13(7-9-14)11-25-18(26)16-5-3-2-4-15(16)17(19(25)27)10-21-20-22-12-23-24-20/h2-10,12,27H,11H2,1H3,(H,22,23,24)/b21-10+.
What are the key properties of 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one?
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one has a molecular weight of 375.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135608078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).