(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione

C25H22N2O2 — CID 7392601

IUPAC(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C25H22N2O2/c1-17-12-13-20(14-18(17)2)27-24(28)22-11-7-6-10-21(22)23(25(27)29)16-26-15-19-8-4-3-5-9-19/h3-14,16,23H,15H2,1-2H3/b26-16+/t23-/m0/s1
InChIKeyHSSYTJJRLWZMPP-LRULAXNGSA-N
MW382.46 g/mol
LogP4.85
Rot. Bonds4

About (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione

(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7392601) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID7392601
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C25H22N2O2/c1-17-12-13-20(14-18(17)2)27-24(28)22-11-7-6-10-21(22)23(25(27)29)16-26-15-19-8-4-3-5-9-19/h3-14,16,23H,15H2,1-2H3/b26-16+/t23-/m0/s1
InChIKeyHSSYTJJRLWZMPP-LRULAXNGSA-N
XLogP4.85
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312035
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 9312233
(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 8822029
(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312323
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione (CID 7392601) is (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/Cc3ccccc3)C2=O)cc1C.
What is the InChIKey of (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is HSSYTJJRLWZMPP-LRULAXNGSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-17-12-13-20(14-18(17)2)27-24(28)22-11-7-6-10-21(22)23(25(27)29)16-26-15-19-8-4-3-5-9-19/h3-14,16,23H,15H2,1-2H3/b26-16+/t23-/m0/s1.
What are the key properties of (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione?
(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 382.46 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7392601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).