(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione

C19H18N2O3 — CID 7640283

IUPAC(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCO)C2=O)cc1
InChIInChI=1S/C19H18N2O3/c1-13-6-8-14(9-7-13)21-18(23)16-5-3-2-4-15(16)17(19(21)24)12-20-10-11-22/h2-9,12,17,22H,10-11H2,1H3/b20-12+/t17-/m1/s1
InChIKeySIFAVEWWDGXINX-XNHPLOEXSA-N
MW322.36 g/mol
LogP2.33
Rot. Bonds4

About (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione

(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7640283) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID7640283
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCO)C2=O)cc1
InChIInChI=1S/C19H18N2O3/c1-13-6-8-14(9-7-13)21-18(23)16-5-3-2-4-15(16)17(19(21)24)12-20-10-11-22/h2-9,12,17,22H,10-11H2,1H3/b20-12+/t17-/m1/s1
InChIKeySIFAVEWWDGXINX-XNHPLOEXSA-N
XLogP2.33
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
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-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
(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
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 9312233
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 8822029
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione (CID 7640283) is (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3ccccc3[C@@H](/C=N/CCO)C2=O)cc1.
What is the InChIKey of (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is SIFAVEWWDGXINX-XNHPLOEXSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-6-8-14(9-7-13)21-18(23)16-5-3-2-4-15(16)17(19(21)24)12-20-10-11-22/h2-9,12,17,22H,10-11H2,1H3/b20-12+/t17-/m1/s1.
What are the key properties of (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione?
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7640283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).