4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

C28H28N2O3 — CID 4547270

IUPAC4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCCCCc1ccc(/N=C/c2c(O)n(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O3/c1-3-4-7-20-10-14-22(15-11-20)29-18-26-24-8-5-6-9-25(24)27(31)30(28(26)32)19-21-12-16-23(33-2)17-13-21/h5-6,8-18,32H,3-4,7,19H2,1-2H3/b29-18+
InChIKeyXSTQYMKJYURUAH-RDRPBHBLSA-N
MW440.54 g/mol
LogP5.86
Rot. Bonds8

About 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 4547270) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID4547270
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCCCCc1ccc(/N=C/c2c(O)n(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C28H28N2O3/c1-3-4-7-20-10-14-22(15-11-20)29-18-26-24-8-5-6-9-25(24)27(31)30(28(26)32)19-21-12-16-23(33-2)17-13-21/h5-6,8-18,32H,3-4,7,19H2,1-2H3/b29-18+
InChIKeyXSTQYMKJYURUAH-RDRPBHBLSA-N
XLogP5.86
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (CID 4547270) is 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is CCCCc1ccc(/N=C/c2c(O)n(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is XSTQYMKJYURUAH-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-3-4-7-20-10-14-22(15-11-20)29-18-26-24-8-5-6-9-25(24)27(31)30(28(26)32)19-21-12-16-23(33-2)17-13-21/h5-6,8-18,32H,3-4,7,19H2,1-2H3/b29-18+.
What are the key properties of 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 440.54 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 4547270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).