2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione

C22H24N2O3 — CID 7640403

IUPAC2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3C(/C=N/CCC(C)C)C2=O)cc1
InChIInChI=1S/C22H24N2O3/c1-15(2)12-13-23-14-20-18-6-4-5-7-19(18)21(25)24(22(20)26)16-8-10-17(27-3)11-9-16/h4-11,14-15,20H,12-13H2,1-3H3/b23-14+
InChIKeyRLFPORUHHKDBIF-OEAKJJBVSA-N
MW364.45 g/mol
LogP4.08
Rot. Bonds6

About 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione

2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 7640403) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID7640403
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3ccccc3C(/C=N/CCC(C)C)C2=O)cc1
InChIInChI=1S/C22H24N2O3/c1-15(2)12-13-23-14-20-18-6-4-5-7-19(18)21(25)24(22(20)26)16-8-10-17(27-3)11-9-16/h4-11,14-15,20H,12-13H2,1-3H3/b23-14+
InChIKeyRLFPORUHHKDBIF-OEAKJJBVSA-N
XLogP4.08
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione 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

(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7640336
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312035
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312323

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione (CID 7640403) is 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione is COc1ccc(N2C(=O)c3ccccc3C(/C=N/CCC(C)C)C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is RLFPORUHHKDBIF-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15(2)12-13-23-14-20-18-6-4-5-7-19(18)21(25)24(22(20)26)16-8-10-17(27-3)11-9-16/h4-11,14-15,20H,12-13H2,1-3H3/b23-14+.
What are the key properties of 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione?
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 364.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7640403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).