2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one

C25H22N2O2 — CID 2525132

IUPAC2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/CCc2ccccc2)c(O)n1Cc1ccccc1
InChIInChI=1S/C25H22N2O2/c28-24-22-14-8-7-13-21(22)23(17-26-16-15-19-9-3-1-4-10-19)25(29)27(24)18-20-11-5-2-6-12-20/h1-14,17,29H,15-16,18H2/b26-17+
InChIKeyNWSOPWSHTJTMRS-YZSQISJMSA-N
MW382.46 g/mol
LogP4.42
Rot. Bonds6

About 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one

2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one (PubChem CID 2525132) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
PubChem CID2525132
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/CCc2ccccc2)c(O)n1Cc1ccccc1
InChIInChI=1S/C25H22N2O2/c28-24-22-14-8-7-13-21(22)23(17-26-16-15-19-9-3-1-4-10-19)25(29)27(24)18-20-11-5-2-6-12-20/h1-14,17,29H,15-16,18H2/b26-17+
InChIKeyNWSOPWSHTJTMRS-YZSQISJMSA-N
XLogP4.42
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.42
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 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one (CID 2525132) is 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one is O=c1c2ccccc2c(/C=N/CCc2ccccc2)c(O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
The InChIKey is NWSOPWSHTJTMRS-YZSQISJMSA-N. The full InChI is InChI=1S/C25H22N2O2/c28-24-22-14-8-7-13-21(22)23(17-26-16-15-19-9-3-1-4-10-19)25(29)27(24)18-20-11-5-2-6-12-20/h1-14,17,29H,15-16,18H2/b26-17+.
What are the key properties of 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one?
2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one has a molecular weight of 382.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxy-4-(2-phenylethyliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 2525132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).