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

C24H21N3O2 — CID 9312120

IUPAC(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/Cc3ccccn3)C2=O)cc1C
InChIInChI=1S/C24H21N3O2/c1-16-10-11-19(13-17(16)2)27-23(28)21-9-4-3-8-20(21)22(24(27)29)15-25-14-18-7-5-6-12-26-18/h3-13,15,22H,14H2,1-2H3/b25-15+/t22-/m0/s1
InChIKeyOFBHRJRUQBMVQR-IBUSPFOHSA-N
MW383.45 g/mol
LogP4.24
Rot. Bonds4

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

(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 9312120) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID9312120
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/Cc3ccccn3)C2=O)cc1C
InChIInChI=1S/C24H21N3O2/c1-16-10-11-19(13-17(16)2)27-23(28)21-9-4-3-8-20(21)22(24(27)29)15-25-14-18-7-5-6-12-26-18/h3-13,15,22H,14H2,1-2H3/b25-15+/t22-/m0/s1
InChIKeyOFBHRJRUQBMVQR-IBUSPFOHSA-N
XLogP4.24
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.24
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'}

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Related Compounds

(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 7392601
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312035
(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7698512
(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
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7596216
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (CID 9312120) is (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccccc3[C@H](/C=N/Cc3ccccn3)C2=O)cc1C.
What is the InChIKey of (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is OFBHRJRUQBMVQR-IBUSPFOHSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-16-10-11-19(13-17(16)2)27-23(28)21-9-4-3-8-20(21)22(24(27)29)15-25-14-18-7-5-6-12-26-18/h3-13,15,22H,14H2,1-2H3/b25-15+/t22-/m0/s1.
What are the key properties of (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).