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

C30H33N3O3 — CID 135931048

IUPAC4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCCN(CC)C(C/N=C/c1c(O)n(Cc2ccc(OC)cc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C30H33N3O3/c1-4-32(5-2)28(23-11-7-6-8-12-23)20-31-19-27-25-13-9-10-14-26(25)29(34)33(30(27)35)21-22-15-17-24(36-3)18-16-22/h6-19,28,35H,4-5,20-21H2,1-3H3/b31-19+
InChIKeyHEYPYEIUKFJVCI-ZCTHSVRISA-N
MW483.61 g/mol
LogP5.27
Rot. Bonds10

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

4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 135931048) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID135931048
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCCN(CC)C(C/N=C/c1c(O)n(Cc2ccc(OC)cc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C30H33N3O3/c1-4-32(5-2)28(23-11-7-6-8-12-23)20-31-19-27-25-13-9-10-14-26(25)29(34)33(30(27)35)21-22-15-17-24(36-3)18-16-22/h6-19,28,35H,4-5,20-21H2,1-3H3/b31-19+
InChIKeyHEYPYEIUKFJVCI-ZCTHSVRISA-N
XLogP5.27
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(diethylamino)-2-phenylethyl]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

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
4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
CID 135885241
3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-[(E)-1H-1,2,4-triazol-5-yliminomethyl]isoquinolin-1-one
CID 135608078
2-(3,4-dimethoxyphenyl)-4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4832576
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
N-[(E)-[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135608165
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
CID 4890961
N-(3,4-dihydro-2H-pyrrol-5-yl)-3-[[3-hydroxy-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-4-yl]methylideneamino]benzenesulfonamide
CID 4275545
2-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111010671
5-[[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]iminomethyl]-6-hydroxy-1-propyl-2-sulfanylidenepyrimidin-4-one
CID 135869800

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (CID 135931048) is 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is CCN(CC)C(C/N=C/c1c(O)n(Cc2ccc(OC)cc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is HEYPYEIUKFJVCI-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H33N3O3/c1-4-32(5-2)28(23-11-7-6-8-12-23)20-31-19-27-25-13-9-10-14-26(25)29(34)33(30(27)35)21-22-15-17-24(36-3)18-16-22/h6-19,28,35H,4-5,20-21H2,1-3H3/b31-19+.
What are the key properties of 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 483.61 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 135931048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).