3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one

C18H16N2O3 — CID 833112

IUPAC3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3ccccc3)c(O)n(C)c(=O)c2c1
InChIInChI=1S/C18H16N2O3/c1-20-17(21)15-10-13(23-2)8-9-14(15)16(18(20)22)11-19-12-6-4-3-5-7-12/h3-11,22H,1-2H3/b19-11+
InChIKeyNSRGYGLZOPPEJK-YBFXNURJSA-N
MW308.34 g/mol
LogP3.00
Rot. Bonds3

About 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one

3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one (PubChem CID 833112) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one
PubChem CID833112
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one
SMILESCOc1ccc2c(/C=N/c3ccccc3)c(O)n(C)c(=O)c2c1
InChIInChI=1S/C18H16N2O3/c1-20-17(21)15-10-13(23-2)8-9-14(15)16(18(20)22)11-19-12-6-4-3-5-7-12/h3-11,22H,1-2H3/b19-11+
InChIKeyNSRGYGLZOPPEJK-YBFXNURJSA-N
XLogP3.00
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one?
The IUPAC name of 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one (CID 833112) is 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one is COc1ccc2c(/C=N/c3ccccc3)c(O)n(C)c(=O)c2c1.
What is the InChIKey of 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one?
The InChIKey is NSRGYGLZOPPEJK-YBFXNURJSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-20-17(21)15-10-13(23-2)8-9-14(15)16(18(20)22)11-19-12-6-4-3-5-7-12/h3-11,22H,1-2H3/b19-11+.
What are the key properties of 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one?
3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one has a molecular weight of 308.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methoxy-2-methyl-4-(phenyliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 833112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).