3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one

C21H22N2O2 — CID 4892263

IUPAC3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one
SMILESCC(C)CC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O2/c1-15(2)12-13-22-14-19-17-10-6-7-11-18(17)20(24)23(21(19)25)16-8-4-3-5-9-16/h3-11,14-15,25H,12-13H2,1-2H3/b22-14+
InChIKeyQBJMEUVEQOOHNH-HYARGMPZSA-N
MW334.42 g/mol
LogP4.16
Rot. Bonds5

About 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one

3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one (PubChem CID 4892263) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one
PubChem CID4892263
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one
SMILESCC(C)CC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H22N2O2/c1-15(2)12-13-22-14-19-17-10-6-7-11-18(17)20(24)23(21(19)25)16-8-4-3-5-9-16/h3-11,14-15,25H,12-13H2,1-2H3/b22-14+
InChIKeyQBJMEUVEQOOHNH-HYARGMPZSA-N
XLogP4.16
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one (CID 4892263) is 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one is CC(C)CC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one?
The InChIKey is QBJMEUVEQOOHNH-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15(2)12-13-22-14-19-17-10-6-7-11-18(17)20(24)23(21(19)25)16-8-4-3-5-9-16/h3-11,14-15,25H,12-13H2,1-2H3/b22-14+.
What are the key properties of 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one?
3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one has a molecular weight of 334.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methylbutyliminomethyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 4892263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).