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

C22H16ClN3O2 — CID 7481654

IUPAC(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](/C=N/Cc2ccncc2)C(=O)N1c1ccccc1Cl
InChIInChI=1S/C22H16ClN3O2/c23-19-7-3-4-8-20(19)26-21(27)17-6-2-1-5-16(17)18(22(26)28)14-25-13-15-9-11-24-12-10-15/h1-12,14,18H,13H2/b25-14+/t18-/m0/s1
InChIKeyGAOHENFNGLUJMJ-MJDKSPQASA-N
MW389.84 g/mol
LogP4.28
Rot. Bonds4

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

(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 7481654) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID7481654
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Name(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](/C=N/Cc2ccncc2)C(=O)N1c1ccccc1Cl
InChIInChI=1S/C22H16ClN3O2/c23-19-7-3-4-8-20(19)26-21(27)17-6-2-1-5-16(17)18(22(26)28)14-25-13-15-9-11-24-12-10-15/h1-12,14,18H,13H2/b25-14+/t18-/m0/s1
InChIKeyGAOHENFNGLUJMJ-MJDKSPQASA-N
XLogP4.28
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.28
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

2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2,3-dimethylbutanenitrile
CID 9312571
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 7392601
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
CID 8811905
(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7698512
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
CID 9312477
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (CID 7481654) is (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@H](/C=N/Cc2ccncc2)C(=O)N1c1ccccc1Cl.
What is the InChIKey of (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is GAOHENFNGLUJMJ-MJDKSPQASA-N. The full InChI is InChI=1S/C22H16ClN3O2/c23-19-7-3-4-8-20(19)26-21(27)17-6-2-1-5-16(17)18(22(26)28)14-25-13-15-9-11-24-12-10-15/h1-12,14,18H,13H2/b25-14+/t18-/m0/s1.
What are the key properties of (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 389.84 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7481654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).