(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione

C24H21N3O3 — CID 7596216

IUPAC(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N/Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C24H21N3O3/c1-30-19-11-9-17(10-12-19)16-27-23(28)21-8-3-2-7-20(21)22(24(27)29)15-25-14-18-6-4-5-13-26-18/h2-13,15,22H,14,16H2,1H3/b25-15+/t22-/m1/s1
InChIKeyMMZGIMPFWSAZBB-BHSKHCGUSA-N
MW399.45 g/mol
LogP3.63
Rot. Bonds6

About (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione

(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 7596216) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID7596216
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N/Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C24H21N3O3/c1-30-19-11-9-17(10-12-19)16-27-23(28)21-8-3-2-7-20(21)22(24(27)29)15-25-14-18-6-4-5-13-26-18/h2-13,15,22H,14,16H2,1H3/b25-15+/t22-/m1/s1
InChIKeyMMZGIMPFWSAZBB-BHSKHCGUSA-N
XLogP3.63
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-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

4-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]iminomethyl]-2-[(4-methoxyphenyl)methyl]-4H-isoquinoline-1,3-dione
CID 11909136
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7698512
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7042190

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (CID 7596216) is (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N/Cc3ccccn3)C2=O)cc1.
What is the InChIKey of (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is MMZGIMPFWSAZBB-BHSKHCGUSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-30-19-11-9-17(10-12-19)16-27-23(28)21-8-3-2-7-20(21)22(24(27)29)15-25-14-18-6-4-5-13-26-18/h2-13,15,22H,14,16H2,1H3/b25-15+/t22-/m1/s1.
What are the key properties of (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 399.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7596216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).