(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione

C19H17ClN2O4 — CID 7309651

IUPAC(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)c2ccccc2[C@@H](/C=N/CCO)C1=O
InChIInChI=1S/C19H17ClN2O4/c1-26-17-7-6-12(20)10-16(17)22-18(24)14-5-3-2-4-13(14)15(19(22)25)11-21-8-9-23/h2-7,10-11,15,23H,8-9H2,1H3/b21-11+/t15-/m1/s1
InChIKeyMDSSFUCECLXIIH-UGVMZYNRSA-N
MW372.81 g/mol
LogP2.68
Rot. Bonds5

About (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione

(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 7309651) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID7309651
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)c2ccccc2[C@@H](/C=N/CCO)C1=O
InChIInChI=1S/C19H17ClN2O4/c1-26-17-7-6-12(20)10-16(17)22-18(24)14-5-3-2-4-13(14)15(19(22)25)11-21-8-9-23/h2-7,10-11,15,23H,8-9H2,1H3/b21-11+/t15-/m1/s1
InChIKeyMDSSFUCECLXIIH-UGVMZYNRSA-N
XLogP2.68
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9125754
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162
2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057845
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
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
(3S)-1-(2,6-dichlorophenyl)-3-(3-hydroxypropyliminomethyl)-3H-indol-2-one
CID 7000535
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
CID 8811905

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione (CID 7309651) is (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione is COc1ccc(Cl)cc1N1C(=O)c2ccccc2[C@@H](/C=N/CCO)C1=O.
What is the InChIKey of (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is MDSSFUCECLXIIH-UGVMZYNRSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-26-17-7-6-12(20)10-16(17)22-18(24)14-5-3-2-4-13(14)15(19(22)25)11-21-8-9-23/h2-7,10-11,15,23H,8-9H2,1H3/b21-11+/t15-/m1/s1.
What are the key properties of (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione?
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 372.81 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7309651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).